 Entering Gaussian System, Link 0=g09
 Input=ala_RR_Cis_Neu_CuCl_H2O.com
 Output=ala_RR_Cis_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-17225.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     17226.
  
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 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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 Carnegie Mellon University). Gaussian is a federally registered
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 7-Jun-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Jun  7 16:28:13 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 ---------------------------
 Alanine_RR_Cis_Neu_CuCl_H2O
 ---------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.58636  -0.29552  -1.15272 
 C                    -2.74074   0.77879  -0.09212 
 C                    -4.06489   0.7207    0.66122 
 H                    -4.07127   1.49945   1.41558 
 H                    -4.1994   -0.23998   1.14934 
 H                    -4.91471   0.90415   0.01106 
 N                    -1.57328   0.69956   0.79447 
 H                    -2.67974   1.71951  -0.63705 
 H                    -1.28071   1.62835   1.08325 
 H                    -1.80498   0.18507   1.63404 
 O                    -3.57898  -0.56612  -1.95364 
 H                    -4.37268  -0.05787  -1.77362 
 O                    -1.5354   -0.89379  -1.30641 
 Cu                   -0.03718  -0.32868  -0.05188 
 Cl                   -0.07873  -2.29062   1.44975 
 C                     2.40724  -0.32857  -1.32456 
 C                     2.5997    0.84869  -0.40384 
 C                     2.57714   2.14472  -1.21168 
 H                     2.76545   2.9811   -0.54725 
 H                     1.61213   2.28749  -1.68958 
 H                     3.34806   2.13161  -1.97323 
 N                     1.52598   0.8088    0.59622 
 H                     3.57157   0.73943   0.06871 
 H                     1.86721   0.37948   1.45512 
 H                     1.21344   1.74414   0.83298 
 O                     3.42283  -0.5971   -2.09073 
 H                     3.22989  -1.33849  -2.67525 
 O                     1.36474  -0.96643  -1.36404 
 O                    -0.11417   3.20682   1.4018 
 O                     2.29143  -0.77339   2.94808 
 H                    -0.05614   3.54087   2.29629 
 H                     1.65431  -1.44164   2.66699 
 H                     3.13447  -1.21536   3.0271 
 H                    -0.22543   3.97372   0.84107 
 
 Add virtual bond connecting atoms O30        and H24        Dist= 3.65D+00.
 Add virtual bond connecting atoms O29        and H9         Dist= 3.76D+00.
 Add virtual bond connecting atoms O29        and H25        Dist= 3.88D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     34 NQM=       34 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16          63          35          12          12          12           1           1
 AtmWgt=  15.9949146   1.0078250  15.9949146  62.9295992  34.9688527  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           1           0           3           3           0           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.2233000   0.8218740   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   8.0000000   1.0000000   8.0000000  29.0000000  17.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1          14           1           1           1          16           1          16          16          16
 AtmWgt=   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250  15.9949146   1.0078250  15.9949146  15.9949146  15.9949146
 NucSpn=           1           2           1           1           1           0           1           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000   8.0000000   1.0000000   8.0000000   8.0000000   8.0000000

  Atom        31          32          33          34
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Mon Jun  7 16:28:14 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5175         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3038         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.219          calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5246         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4681         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0889         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0842         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0859         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0856         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0157         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0116         calculate D2E/DX2 analytically  !
 ! R12   R(7,14)                 2.033          calculate D2E/DX2 analytically  !
 ! R13   R(9,29)                 1.9884         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                0.9595         calculate D2E/DX2 analytically  !
 ! R15   R(13,14)                2.0342         calculate D2E/DX2 analytically  !
 ! R16   R(14,15)                2.471          calculate D2E/DX2 analytically  !
 ! R17   R(14,22)                2.039          calculate D2E/DX2 analytically  !
 ! R18   R(14,28)                2.0233         calculate D2E/DX2 analytically  !
 ! R19   R(16,17)                1.5069         calculate D2E/DX2 analytically  !
 ! R20   R(16,26)                1.3002         calculate D2E/DX2 analytically  !
 ! R21   R(16,28)                1.2228         calculate D2E/DX2 analytically  !
 ! R22   R(17,18)                1.5274         calculate D2E/DX2 analytically  !
 ! R23   R(17,22)                1.4679         calculate D2E/DX2 analytically  !
 ! R24   R(17,23)                1.0862         calculate D2E/DX2 analytically  !
 ! R25   R(18,19)                1.0846         calculate D2E/DX2 analytically  !
 ! R26   R(18,20)                1.0863         calculate D2E/DX2 analytically  !
 ! R27   R(18,21)                1.0837         calculate D2E/DX2 analytically  !
 ! R28   R(22,24)                1.019          calculate D2E/DX2 analytically  !
 ! R29   R(22,25)                1.0142         calculate D2E/DX2 analytically  !
 ! R30   R(24,30)                1.9334         calculate D2E/DX2 analytically  !
 ! R31   R(25,29)                2.0556         calculate D2E/DX2 analytically  !
 ! R32   R(26,27)                0.9636         calculate D2E/DX2 analytically  !
 ! R33   R(29,31)                0.9566         calculate D2E/DX2 analytically  !
 ! R34   R(29,34)                0.9565         calculate D2E/DX2 analytically  !
 ! R35   R(30,32)                0.9651         calculate D2E/DX2 analytically  !
 ! R36   R(30,33)                0.9551         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             119.9205         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             121.5506         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            118.4926         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              114.0001         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              107.6359         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              104.8412         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              112.9682         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.2006         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              107.7171         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              108.756          calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              111.3093         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              112.1808         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              108.7807         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              106.8999         calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.767          calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              110.5735         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             110.2756         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,14)             112.1321         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             107.1629         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,14)             111.2974         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,14)            105.1498         calculate D2E/DX2 analytically  !
 ! A22   A(7,9,29)             160.1253         calculate D2E/DX2 analytically  !
 ! A23   A(1,11,12)            113.8639         calculate D2E/DX2 analytically  !
 ! A24   A(1,13,14)            114.8903         calculate D2E/DX2 analytically  !
 ! A25   A(7,14,13)             80.8366         calculate D2E/DX2 analytically  !
 ! A26   A(7,14,15)             97.8096         calculate D2E/DX2 analytically  !
 ! A27   A(7,14,22)             99.4845         calculate D2E/DX2 analytically  !
 ! A28   A(7,14,28)            162.3477         calculate D2E/DX2 analytically  !
 ! A29   A(13,14,15)            98.1534         calculate D2E/DX2 analytically  !
 ! A30   A(13,14,22)           156.3006         calculate D2E/DX2 analytically  !
 ! A31   A(13,14,28)            91.3062         calculate D2E/DX2 analytically  !
 ! A32   A(15,14,22)           105.2287         calculate D2E/DX2 analytically  !
 ! A33   A(15,14,28)            98.9452         calculate D2E/DX2 analytically  !
 ! A34   A(22,14,28)            81.4188         calculate D2E/DX2 analytically  !
 ! A35   A(17,16,26)           114.9377         calculate D2E/DX2 analytically  !
 ! A36   A(17,16,28)           122.4217         calculate D2E/DX2 analytically  !
 ! A37   A(26,16,28)           122.6274         calculate D2E/DX2 analytically  !
 ! A38   A(16,17,18)           109.7474         calculate D2E/DX2 analytically  !
 ! A39   A(16,17,22)           107.5554         calculate D2E/DX2 analytically  !
 ! A40   A(16,17,23)           107.5489         calculate D2E/DX2 analytically  !
 ! A41   A(18,17,22)           111.8766         calculate D2E/DX2 analytically  !
 ! A42   A(18,17,23)           109.1887         calculate D2E/DX2 analytically  !
 ! A43   A(22,17,23)           110.8161         calculate D2E/DX2 analytically  !
 ! A44   A(17,18,19)           109.1328         calculate D2E/DX2 analytically  !
 ! A45   A(17,18,20)           110.9368         calculate D2E/DX2 analytically  !
 ! A46   A(17,18,21)           110.5428         calculate D2E/DX2 analytically  !
 ! A47   A(19,18,20)           108.807          calculate D2E/DX2 analytically  !
 ! A48   A(19,18,21)           108.4392         calculate D2E/DX2 analytically  !
 ! A49   A(20,18,21)           108.9278         calculate D2E/DX2 analytically  !
 ! A50   A(14,22,17)           111.0631         calculate D2E/DX2 analytically  !
 ! A51   A(14,22,24)           106.8334         calculate D2E/DX2 analytically  !
 ! A52   A(14,22,25)           110.6374         calculate D2E/DX2 analytically  !
 ! A53   A(17,22,24)           109.9219         calculate D2E/DX2 analytically  !
 ! A54   A(17,22,25)           111.0632         calculate D2E/DX2 analytically  !
 ! A55   A(24,22,25)           107.1559         calculate D2E/DX2 analytically  !
 ! A56   A(22,25,29)           156.9042         calculate D2E/DX2 analytically  !
 ! A57   A(16,26,27)           111.0968         calculate D2E/DX2 analytically  !
 ! A58   A(14,28,16)           113.9134         calculate D2E/DX2 analytically  !
 ! A59   A(9,29,25)             76.6862         calculate D2E/DX2 analytically  !
 ! A60   A(9,29,31)            117.5547         calculate D2E/DX2 analytically  !
 ! A61   A(9,29,34)            118.3138         calculate D2E/DX2 analytically  !
 ! A62   A(25,29,31)           117.9082         calculate D2E/DX2 analytically  !
 ! A63   A(25,29,34)           118.9079         calculate D2E/DX2 analytically  !
 ! A64   A(31,29,34)           105.9763         calculate D2E/DX2 analytically  !
 ! A65   A(24,30,32)            92.4714         calculate D2E/DX2 analytically  !
 ! A66   A(24,30,33)           122.2406         calculate D2E/DX2 analytically  !
 ! A67   A(32,30,33)           106.6399         calculate D2E/DX2 analytically  !
 ! A68   L(22,24,30,5,-1)      171.9133         calculate D2E/DX2 analytically  !
 ! A69   L(22,24,30,5,-2)      169.832          calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            44.1123         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           170.2521         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)           -75.2547         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)          -138.1125         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -11.9727         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)           102.5205         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)           -2.1604         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)         179.9967         calculate D2E/DX2 analytically  !
 ! D9    D(2,1,13,14)           -0.3785         calculate D2E/DX2 analytically  !
 ! D10   D(11,1,13,14)         177.4275         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,4)            178.1193         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,3,5)             58.2905         calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,6)            -63.8476         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,4)             54.8283         calculate D2E/DX2 analytically  !
 ! D15   D(7,2,3,5)            -65.0005         calculate D2E/DX2 analytically  !
 ! D16   D(7,2,3,6)            172.8614         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,4)            -65.012          calculate D2E/DX2 analytically  !
 ! D18   D(8,2,3,5)            175.1592         calculate D2E/DX2 analytically  !
 ! D19   D(8,2,3,6)             53.0212         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,9)            142.7605         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,7,10)           -98.9013         calculate D2E/DX2 analytically  !
 ! D22   D(1,2,7,14)            17.9078         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,9)            -90.4925         calculate D2E/DX2 analytically  !
 ! D24   D(3,2,7,10)            27.8457         calculate D2E/DX2 analytically  !
 ! D25   D(3,2,7,14)           144.6548         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,9)             30.1963         calculate D2E/DX2 analytically  !
 ! D27   D(8,2,7,10)           148.5346         calculate D2E/DX2 analytically  !
 ! D28   D(8,2,7,14)           -94.6564         calculate D2E/DX2 analytically  !
 ! D29   D(2,7,9,29)          -126.6414         calculate D2E/DX2 analytically  !
 ! D30   D(10,7,9,29)          113.1389         calculate D2E/DX2 analytically  !
 ! D31   D(14,7,9,29)           -1.3156         calculate D2E/DX2 analytically  !
 ! D32   D(2,7,14,13)          -15.0428         calculate D2E/DX2 analytically  !
 ! D33   D(2,7,14,15)         -112.101          calculate D2E/DX2 analytically  !
 ! D34   D(2,7,14,22)          140.938          calculate D2E/DX2 analytically  !
 ! D35   D(2,7,14,28)           49.4415         calculate D2E/DX2 analytically  !
 ! D36   D(9,7,14,13)         -139.4948         calculate D2E/DX2 analytically  !
 ! D37   D(9,7,14,15)          123.447          calculate D2E/DX2 analytically  !
 ! D38   D(9,7,14,22)           16.486          calculate D2E/DX2 analytically  !
 ! D39   D(9,7,14,28)          -75.0105         calculate D2E/DX2 analytically  !
 ! D40   D(10,7,14,13)         104.8044         calculate D2E/DX2 analytically  !
 ! D41   D(10,7,14,15)           7.7462         calculate D2E/DX2 analytically  !
 ! D42   D(10,7,14,22)         -99.2148         calculate D2E/DX2 analytically  !
 ! D43   D(10,7,14,28)         169.2887         calculate D2E/DX2 analytically  !
 ! D44   D(7,9,29,25)           -9.0136         calculate D2E/DX2 analytically  !
 ! D45   D(7,9,29,31)         -123.7879         calculate D2E/DX2 analytically  !
 ! D46   D(7,9,29,34)          106.8841         calculate D2E/DX2 analytically  !
 ! D47   D(1,13,14,7)            8.7697         calculate D2E/DX2 analytically  !
 ! D48   D(1,13,14,15)         105.4271         calculate D2E/DX2 analytically  !
 ! D49   D(1,13,14,22)         -83.9691         calculate D2E/DX2 analytically  !
 ! D50   D(1,13,14,28)        -155.3437         calculate D2E/DX2 analytically  !
 ! D51   D(7,14,22,17)        -146.0323         calculate D2E/DX2 analytically  !
 ! D52   D(7,14,22,24)          94.0996         calculate D2E/DX2 analytically  !
 ! D53   D(7,14,22,25)         -22.2122         calculate D2E/DX2 analytically  !
 ! D54   D(13,14,22,17)        -57.2415         calculate D2E/DX2 analytically  !
 ! D55   D(13,14,22,24)       -177.1096         calculate D2E/DX2 analytically  !
 ! D56   D(13,14,22,25)         66.5786         calculate D2E/DX2 analytically  !
 ! D57   D(15,14,22,17)        113.1165         calculate D2E/DX2 analytically  !
 ! D58   D(15,14,22,24)         -6.7515         calculate D2E/DX2 analytically  !
 ! D59   D(15,14,22,25)       -123.0634         calculate D2E/DX2 analytically  !
 ! D60   D(28,14,22,17)         16.1152         calculate D2E/DX2 analytically  !
 ! D61   D(28,14,22,24)       -103.7529         calculate D2E/DX2 analytically  !
 ! D62   D(28,14,22,25)        139.9352         calculate D2E/DX2 analytically  !
 ! D63   D(7,14,28,16)          85.9939         calculate D2E/DX2 analytically  !
 ! D64   D(13,14,28,16)        149.016          calculate D2E/DX2 analytically  !
 ! D65   D(15,14,28,16)       -112.5195         calculate D2E/DX2 analytically  !
 ! D66   D(22,14,28,16)         -8.3278         calculate D2E/DX2 analytically  !
 ! D67   D(26,16,17,18)         71.7446         calculate D2E/DX2 analytically  !
 ! D68   D(26,16,17,22)       -166.3311         calculate D2E/DX2 analytically  !
 ! D69   D(26,16,17,23)        -46.927          calculate D2E/DX2 analytically  !
 ! D70   D(28,16,17,18)       -106.9646         calculate D2E/DX2 analytically  !
 ! D71   D(28,16,17,22)         14.9597         calculate D2E/DX2 analytically  !
 ! D72   D(28,16,17,23)        134.3638         calculate D2E/DX2 analytically  !
 ! D73   D(17,16,26,27)       -178.1048         calculate D2E/DX2 analytically  !
 ! D74   D(28,16,26,27)          0.6014         calculate D2E/DX2 analytically  !
 ! D75   D(17,16,28,14)         -1.6703         calculate D2E/DX2 analytically  !
 ! D76   D(26,16,28,14)        179.7195         calculate D2E/DX2 analytically  !
 ! D77   D(16,17,18,19)       -177.2175         calculate D2E/DX2 analytically  !
 ! D78   D(16,17,18,20)         62.9092         calculate D2E/DX2 analytically  !
 ! D79   D(16,17,18,21)        -58.0392         calculate D2E/DX2 analytically  !
 ! D80   D(22,17,18,19)         63.4759         calculate D2E/DX2 analytically  !
 ! D81   D(22,17,18,20)        -56.3975         calculate D2E/DX2 analytically  !
 ! D82   D(22,17,18,21)       -177.3458         calculate D2E/DX2 analytically  !
 ! D83   D(23,17,18,19)        -59.5631         calculate D2E/DX2 analytically  !
 ! D84   D(23,17,18,20)       -179.4364         calculate D2E/DX2 analytically  !
 ! D85   D(23,17,18,21)         59.6153         calculate D2E/DX2 analytically  !
 ! D86   D(16,17,22,14)        -19.9421         calculate D2E/DX2 analytically  !
 ! D87   D(16,17,22,24)         98.07           calculate D2E/DX2 analytically  !
 ! D88   D(16,17,22,25)       -143.519          calculate D2E/DX2 analytically  !
 ! D89   D(18,17,22,14)        100.6488         calculate D2E/DX2 analytically  !
 ! D90   D(18,17,22,24)       -141.3391         calculate D2E/DX2 analytically  !
 ! D91   D(18,17,22,25)        -22.9281         calculate D2E/DX2 analytically  !
 ! D92   D(23,17,22,14)       -137.2395         calculate D2E/DX2 analytically  !
 ! D93   D(23,17,22,24)        -19.2274         calculate D2E/DX2 analytically  !
 ! D94   D(23,17,22,25)         99.1837         calculate D2E/DX2 analytically  !
 ! D95   D(14,22,30,32)          7.1214         calculate D2E/DX2 analytically  !
 ! D96   D(14,22,30,33)        115.8372         calculate D2E/DX2 analytically  !
 ! D97   D(17,22,30,32)       -109.8414         calculate D2E/DX2 analytically  !
 ! D98   D(17,22,30,33)         -1.1256         calculate D2E/DX2 analytically  !
 ! D99   D(25,22,30,32)        124.0864         calculate D2E/DX2 analytically  !
 ! D100  D(25,22,30,33)       -127.1978         calculate D2E/DX2 analytically  !
 ! D101  D(14,22,25,29)         24.3562         calculate D2E/DX2 analytically  !
 ! D102  D(17,22,25,29)        148.1762         calculate D2E/DX2 analytically  !
 ! D103  D(24,22,25,29)        -91.7555         calculate D2E/DX2 analytically  !
 ! D104  D(22,25,29,9)          -9.1297         calculate D2E/DX2 analytically  !
 ! D105  D(22,25,29,31)        105.2382         calculate D2E/DX2 analytically  !
 ! D106  D(22,25,29,34)       -124.3499         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    204 maximum allowed number of steps=    204.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun  7 16:28:14 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.586357   -0.295522   -1.152724
      2          6           0       -2.740736    0.778794   -0.092116
      3          6           0       -4.064887    0.720701    0.661224
      4          1           0       -4.071265    1.499450    1.415578
      5          1           0       -4.199399   -0.239981    1.149340
      6          1           0       -4.914714    0.904153    0.011060
      7          7           0       -1.573282    0.699555    0.794471
      8          1           0       -2.679737    1.719508   -0.637054
      9          1           0       -1.280709    1.628354    1.083254
     10          1           0       -1.804978    0.185065    1.634043
     11          8           0       -3.578979   -0.566115   -1.953643
     12          1           0       -4.372682   -0.057871   -1.773621
     13          8           0       -1.535398   -0.893789   -1.306408
     14         29           0       -0.037179   -0.328679   -0.051877
     15         17           0       -0.078730   -2.290623    1.449751
     16          6           0        2.407243   -0.328573   -1.324563
     17          6           0        2.599702    0.848689   -0.403843
     18          6           0        2.577142    2.144718   -1.211679
     19          1           0        2.765453    2.981100   -0.547250
     20          1           0        1.612134    2.287490   -1.689579
     21          1           0        3.348055    2.131607   -1.973232
     22          7           0        1.525975    0.808798    0.596221
     23          1           0        3.571568    0.739433    0.068707
     24          1           0        1.867209    0.379477    1.455117
     25          1           0        1.213444    1.744137    0.832978
     26          8           0        3.422834   -0.597100   -2.090729
     27          1           0        3.229891   -1.338494   -2.675254
     28          8           0        1.364737   -0.966433   -1.364042
     29          8           0       -0.114168    3.206819    1.401801
     30          8           0        2.291431   -0.773386    2.948080
     31          1           0       -0.056143    3.540866    2.296288
     32          1           0        1.654305   -1.441640    2.666989
     33          1           0        3.134465   -1.215364    3.027101
     34          1           0       -0.225432    3.973716    0.841069
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517523   0.000000
     3  C    2.551307   1.524556   0.000000
     4  H    3.467427   2.136070   1.084224   0.000000
     5  H    2.811492   2.169519   1.085938   1.764347   0.000000
     6  H    2.866158   2.180032   1.085621   1.743117   1.765333
     7  N    2.409993   1.468082   2.495255   2.695464   2.811610
     8  H    2.082062   1.088862   2.145176   2.489593   3.056170
     9  H    3.225773   2.057894   2.958647   2.813229   3.466092
    10  H    2.933869   2.051288   2.518029   2.628953   2.479688
    11  O    1.303837   2.444732   2.954578   3.982531   3.181161
    12  H    1.906029   2.488115   2.574759   3.561894   2.933751
    13  O    1.219039   2.392672   3.588380   4.423508   3.681720
    14  Cu   2.776918   2.921872   4.222812   4.665761   4.332997
    15  Cl   4.128135   4.345682   5.057598   5.505103   4.612515
    16  C    4.996665   5.408038   6.850751   7.267813   7.055194
    17  C    5.363324   5.349985   6.750370   6.945184   7.058708
    18  C    5.711389   5.603481   7.046427   7.177755   7.561925
    19  H    6.304341   5.947724   7.295434   7.265583   7.858940
    20  H    4.958578   4.876016   6.341110   6.524112   6.944169
    21  H    6.463856   6.514758   7.992667   8.181074   8.505231
    22  N    4.603217   4.321982   5.591934   5.698898   5.846861
    23  H    6.362630   6.314475   7.659430   7.797729   7.906639
    24  H    5.204874   4.877145   5.994703   6.043292   6.105814
    25  H    4.747811   4.174114   5.379377   5.322353   5.773706
    26  O    6.089432   6.623982   8.085531   8.535293   8.289995
    27  H    6.102018   6.841337   8.281676   8.837178   8.427847
    28  O    4.013218   4.638806   6.035639   6.584602   6.148531
    29  O    4.990362   3.876332   4.726248   4.309747   5.351007
    30  O    6.390443   6.080687   6.918438   6.928077   6.756542
    31  H    5.745915   4.532169   5.166894   4.589579   5.725108
    32  H    5.821255   5.644411   6.434902   6.557301   6.165476
    33  H    7.144568   6.944362   7.821534   7.867005   7.633015
    34  H    5.270253   4.171944   5.035461   4.608957   5.800232
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438133   0.000000
     8  H    2.465761   2.076972   0.000000
     9  H    3.857468   1.015708   2.219245   0.000000
    10  H    3.580729   1.011565   2.877082   1.631352   0.000000
    11  O    2.793910   3.629996   2.786775   4.395507   4.072204
    12  H    2.098660   3.873684   2.704981   4.534908   4.273675
    13  O    4.048221   2.637020   2.930336   3.483756   3.143700
    14  Cu   5.031320   2.033023   3.394203   2.581640   2.496272
    15  Cl   5.971865   3.406500   5.215472   4.115514   3.023727
    16  C    7.544174   4.625141   5.526723   4.819558   5.173005
    17  C    7.526066   4.344191   5.355856   4.228111   4.898426
    18  C    7.691684   4.831061   5.305259   4.518447   5.580443
    19  H    7.975612   5.082350   5.590150   4.567263   5.784867
    20  H    6.885168   4.340382   4.455398   4.060986   5.209924
    21  H    8.585884   5.824990   6.187849   5.569634   6.584467
    22  N    6.467919   3.107512   4.476424   2.964178   3.544202
    23  H    8.488076   5.195941   6.366903   5.036276   5.627153
    24  H    6.953781   3.517937   5.181465   3.406958   3.681680
    25  H    6.239827   2.976319   4.161545   2.509351   3.490456
    26  O    8.728458   5.913279   6.687392   6.095091   6.466508
    27  H    8.864555   6.266028   6.959119   6.578304   6.800087
    28  O    6.694886   4.008323   4.909232   4.440784   4.512378
    29  O    5.502879   2.963821   3.598773   1.988427   3.470414
    30  O    7.960449   4.663003   6.616662   4.691068   4.407481
    31  H    5.981658   3.553901   4.336483   2.574629   3.841665
    32  H    7.463827   4.302134   6.300276   4.532923   3.959771
    33  H    8.853143   5.551075   7.472914   5.599914   5.319766
    34  H    5.665730   3.541045   3.645533   2.583212   4.180628
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959523   0.000000
    13  O    2.168526   2.994533   0.000000
    14  Cu   4.027088   4.672721   2.034172   0.000000
    15  Cl   5.177718   5.814923   3.416056   2.470999   0.000000
    16  C    6.023871   6.800170   3.982991   2.755890   4.210287
    17  C    6.525308   7.163259   4.577107   2.909161   4.523836
    18  C    6.767345   7.312129   5.114145   3.781205   5.814561
    19  H    7.403546   7.854445   5.838528   4.365178   6.314147
    20  H    5.929624   6.428515   4.491583   3.499520   5.802890
    21  H    7.433834   8.027667   5.783233   4.604826   6.558642
    22  N    5.869646   6.415717   3.986327   2.038954   3.593049
    23  H    7.544844   8.193960   5.535292   3.765429   4.940971
    24  H    6.494209   7.039337   4.563437   2.529666   3.303958
    25  H    6.005817   6.422336   4.369412   2.577517   4.281286
    26  O    7.003223   7.820575   5.028643   4.025004   5.259655
    27  H    6.890428   7.762220   4.977899   4.309940   5.373006
    28  O    4.994818   5.823334   2.901617   2.023333   3.428485
    29  O    6.123639   6.235098   5.115592   3.823461   5.497765
    30  O    7.650592   8.198587   5.723616   3.823602   3.188207
    31  H    6.880376   6.938845   5.902015   4.526325   5.892656
    32  H    7.035911   7.613042   5.124669   3.389990   2.281633
    33  H    8.384490   8.985765   6.378897   4.508397   3.737491
    34  H    6.298155   6.347439   5.479076   4.398113   6.295551
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506888   0.000000
    18  C    2.481688   1.527350   0.000000
    19  H    3.418547   2.143645   1.084648   0.000000
    20  H    2.758482   2.167615   1.086284   1.765263   0.000000
    21  H    2.712634   2.160762   1.083717   1.759116   1.765837
    22  N    2.399929   1.467859   2.481559   2.750041   2.723754
    23  H    2.106535   1.086169   2.145483   2.460548   3.054084
    24  H    2.918834   2.052423   3.275955   3.403639   3.687098
    25  H    3.221221   2.062344   2.490132   2.417403   2.611030
    26  O    1.300209   2.369269   3.000915   3.951961   3.429346
    27  H    1.876448   3.215621   3.834175   4.837664   4.091021
    28  O    1.222801   2.396203   3.342514   4.267572   3.279511
    29  O    5.127336   4.023210   3.898908   3.484532   3.658130
    30  O    4.297296   3.736515   5.089259   5.151523   5.598061
    31  H    5.843919   4.646723   4.603178   4.044805   4.499026
    32  H    4.211689   3.945807   5.362617   5.579123   5.734795
    33  H    4.500248   4.039513   5.437648   5.524714   6.069147
    34  H    5.489137   4.392833   3.925994   3.443561   3.553053
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416414   0.000000
    23  H    2.481455   2.113654   0.000000
    24  H    4.125099   1.019048   2.226329   0.000000
    25  H    3.547043   1.014194   2.674750   1.636081   0.000000
    26  O    2.732259   3.576915   2.543935   3.993331   4.348662
    27  H    3.542372   4.268107   3.458879   4.676354   5.086882
    28  O    3.728608   2.649542   3.135738   3.164113   3.492417
    29  O    4.953172   3.014885   4.631391   3.452906   2.055615
    30  O    5.811605   2.936064   3.495449   1.933390   3.460294
    31  H    5.639448   3.585739   5.096119   3.794896   2.642227
    32  H    6.096600   3.060885   3.896671   2.197824   3.702314
    33  H    6.020894   3.548753   3.572728   2.573051   4.154894
    34  H    4.907491   3.625477   5.047211   4.204135   2.653573
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963619   0.000000
    28  O    2.213650   2.310088   0.000000
    29  O    6.259229   6.961679   5.220448   0.000000
    30  O    5.167276   5.729044   4.414796   4.901012   0.000000
    31  H    6.962181   7.702104   5.977680   0.956588   4.954665
    32  H    5.145563   5.570697   4.069261   5.131897   0.965145
    33  H    5.163099   5.704482   4.740890   5.722842   0.955141
    34  H    6.541991   7.247300   5.638814   0.956520   5.771401
                   31         32         33         34
    31  H    0.000000
    32  H    5.280949   0.000000
    33  H    5.773716   1.540050   0.000000
    34  H    1.527639   6.016101   6.556996   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.586357   -0.295522   -1.152724
      2          6           0       -2.740736    0.778794   -0.092116
      3          6           0       -4.064887    0.720701    0.661224
      4          1           0       -4.071265    1.499450    1.415578
      5          1           0       -4.199399   -0.239981    1.149340
      6          1           0       -4.914714    0.904153    0.011060
      7          7           0       -1.573282    0.699555    0.794471
      8          1           0       -2.679737    1.719508   -0.637054
      9          1           0       -1.280709    1.628354    1.083254
     10          1           0       -1.804978    0.185065    1.634043
     11          8           0       -3.578979   -0.566115   -1.953643
     12          1           0       -4.372682   -0.057871   -1.773621
     13          8           0       -1.535398   -0.893789   -1.306408
     14         29           0       -0.037179   -0.328679   -0.051877
     15         17           0       -0.078730   -2.290623    1.449751
     16          6           0        2.407243   -0.328573   -1.324563
     17          6           0        2.599702    0.848689   -0.403843
     18          6           0        2.577142    2.144718   -1.211679
     19          1           0        2.765453    2.981100   -0.547250
     20          1           0        1.612134    2.287490   -1.689579
     21          1           0        3.348055    2.131607   -1.973232
     22          7           0        1.525975    0.808798    0.596221
     23          1           0        3.571568    0.739433    0.068707
     24          1           0        1.867209    0.379477    1.455117
     25          1           0        1.213444    1.744137    0.832978
     26          8           0        3.422834   -0.597100   -2.090729
     27          1           0        3.229891   -1.338494   -2.675254
     28          8           0        1.364737   -0.966433   -1.364042
     29          8           0       -0.114168    3.206819    1.401801
     30          8           0        2.291431   -0.773386    2.948080
     31          1           0       -0.056143    3.540866    2.296288
     32          1           0        1.654305   -1.441640    2.666989
     33          1           0        3.134465   -1.215364    3.027101
     34          1           0       -0.225432    3.973716    0.841069
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4511146      0.2636295      0.2617847
 Leave Link  202 at Mon Jun  7 16:28:14 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.7157994566 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2657
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.49D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.59%
 GePol: Cavity surface area                          =    351.566 Ang**2
 GePol: Cavity volume                                =    360.746 Ang**3
 Leave Link  301 at Mon Jun  7 16:28:15 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.31D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.80D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon Jun  7 16:28:15 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun  7 16:28:16 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97981695328    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Jun  7 16:28:18 2021, MaxMem=  4294967296 cpu:        42.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21178947.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.10D-15 for   2657.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.38D-15 for   2517    159.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for   2657.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.00D-11 for   1298    524.
 E= -2898.02184934469    
 DIIS: error= 6.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2898.02184934469     IErMin= 1 ErrMin= 6.18D-02
 ErrMax= 6.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D+01 BMatP= 1.94D+01
 IDIUse=3 WtCom= 3.82D-01 WtEn= 6.18D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.135 Goal=   None    Shift=    0.000
 Gap=     1.106 Goal=   None    Shift=    0.000
 GapD=    0.135 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=4.52D-01 MaxDP=8.75D+01              OVMax= 9.25D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.34D-02    CP:  1.40D+00
 E= -2899.05691624753     Delta-E=       -1.035066902845 Rises=F Damp=T
 DIIS: error= 2.75D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2899.05691624753     IErMin= 2 ErrMin= 2.75D-02
 ErrMax= 2.75D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D+00 BMatP= 1.94D+01
 IDIUse=3 WtCom= 7.25D-01 WtEn= 2.75D-01
 Coeff-Com: -0.443D+00 0.144D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.321D+00 0.132D+01
 Gap=     0.582 Goal=   None    Shift=    0.000
 Gap=     0.011 Goal=   None    Shift=    0.000
 RMSDP=2.43D-01 MaxDP=4.63D+01 DE=-1.04D+00 OVMax= 7.56D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.82D-02    CP:  3.20D-01  1.25D-01
 E= -2899.93949520399     Delta-E=       -0.882578956453 Rises=F Damp=F
 DIIS: error= 3.09D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2899.93949520399     IErMin= 2 ErrMin= 2.75D-02
 ErrMax= 3.09D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D+00 BMatP= 2.49D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.187D+00 0.233D-02 0.811D+00
 Coeff:      0.187D+00 0.233D-02 0.811D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.206 Goal=   None    Shift=    0.000
 RMSDP=6.53D-02 MaxDP=9.52D+00 DE=-8.83D-01 OVMax= 4.22D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.09D-02    CP:  5.92D-01 -1.38D-01  8.88D-01
 E= -2900.10025287507     Delta-E=       -0.160757671082 Rises=F Damp=F
 DIIS: error= 2.88D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.10025287507     IErMin= 2 ErrMin= 2.75D-02
 ErrMax= 2.88D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D+00 BMatP= 2.49D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.000D+00 0.413D+00 0.587D+00
 Coeff:      0.000D+00 0.000D+00 0.413D+00 0.587D+00
 Gap=     0.464 Goal=   None    Shift=    0.000
 Gap=     0.387 Goal=   None    Shift=    0.000
 RMSDP=5.34D-02 MaxDP=8.67D+00 DE=-1.61D-01 OVMax= 1.10D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.93D-03    CP:  3.51D-01 -8.82D-02  1.15D+00  6.41D-01
 E= -2900.38817183577     Delta-E=       -0.287918960706 Rises=F Damp=F
 DIIS: error= 5.58D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.38817183577     IErMin= 5 ErrMin= 5.58D-03
 ErrMax= 5.58D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-01 BMatP= 2.49D+00
 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.58D-02
 Coeff-Com: -0.458D-01 0.291D-01 0.506D-01 0.251D+00 0.715D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.433D-01 0.274D-01 0.478D-01 0.237D+00 0.731D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=7.33D-03 MaxDP=1.27D+00 DE=-2.88D-01 OVMax= 8.76D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.99D-03    CP:  3.79D-01 -1.19D-01  1.16D+00  7.88D-01  9.17D-01
 E= -2900.40441279783     Delta-E=       -0.016240962054 Rises=F Damp=F
 DIIS: error= 2.68D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40441279783     IErMin= 6 ErrMin= 2.68D-03
 ErrMax= 2.68D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 1.22D-01
 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02
 Coeff-Com: -0.429D-01 0.754D-01-0.267D-01-0.108D-02 0.229D+00 0.766D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.417D-01 0.734D-01-0.259D-01-0.105D-02 0.223D+00 0.773D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.87D-03 MaxDP=7.79D-01 DE=-1.62D-02 OVMax= 1.76D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.63D-04    CP:  3.59D-01 -1.01D-01  1.16D+00  7.15D-01  9.26D-01
                    CP:  1.14D+00
 E= -2900.40787620682     Delta-E=       -0.003463408990 Rises=F Damp=F
 DIIS: error= 7.36D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40787620682     IErMin= 7 ErrMin= 7.36D-04
 ErrMax= 7.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 2.35D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.36D-03
 Coeff-Com: -0.499D-02 0.151D-01-0.200D-01-0.409D-01-0.555D-01 0.274D+00
 Coeff-Com:  0.833D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.495D-02 0.150D-01-0.199D-01-0.406D-01-0.551D-01 0.272D+00
 Coeff:      0.834D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.67D-04 MaxDP=1.79D-01 DE=-3.46D-03 OVMax= 2.19D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.11D-04    CP:  3.56D-01 -9.83D-02  1.16D+00  7.17D-01  9.37D-01
                    CP:  1.35D+00  1.37D+00
 E= -2900.40859761627     Delta-E=       -0.000721409456 Rises=F Damp=F
 DIIS: error= 4.09D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40859761627     IErMin= 8 ErrMin= 4.09D-04
 ErrMax= 4.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-04 BMatP= 1.56D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03
 Coeff-Com:  0.487D-02-0.554D-02-0.603D-02-0.181D-01-0.676D-01-0.457D-02
 Coeff-Com:  0.341D+00 0.756D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.485D-02-0.552D-02-0.601D-02-0.180D-01-0.673D-01-0.455D-02
 Coeff:      0.340D+00 0.757D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.89D-04 MaxDP=6.27D-02 DE=-7.21D-04 OVMax= 1.02D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.21D-04    CP:  3.56D-01 -9.86D-02  1.17D+00  7.20D-01  9.45D-01
                    CP:  1.43D+00  1.53D+00  1.12D+00
 E= -2900.40875227254     Delta-E=       -0.000154656270 Rises=F Damp=F
 DIIS: error= 9.25D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40875227254     IErMin= 9 ErrMin= 9.25D-05
 ErrMax= 9.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-05 BMatP= 3.09D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.977D-03-0.138D-02 0.203D-02 0.136D-02-0.140D-01-0.451D-01
 Coeff-Com: -0.645D-01 0.238D+00 0.882D+00
 Coeff:      0.977D-03-0.138D-02 0.203D-02 0.136D-02-0.140D-01-0.451D-01
 Coeff:     -0.645D-01 0.238D+00 0.882D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.79D-04 MaxDP=5.23D-02 DE=-1.55D-04 OVMax= 4.46D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.76D-05    CP:  3.55D-01 -9.79D-02  1.16D+00  7.15D-01  9.39D-01
                    CP:  1.44D+00  1.58D+00  1.24D+00  1.28D+00
 E= -2900.40877925101     Delta-E=       -0.000026978461 Rises=F Damp=F
 DIIS: error= 4.88D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40877925101     IErMin=10 ErrMin= 4.88D-05
 ErrMax= 4.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 4.96D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.535D-03 0.698D-03 0.211D-02 0.300D-02 0.300D-02-0.221D-01
 Coeff-Com: -0.720D-01-0.979D-02 0.366D+00 0.730D+00
 Coeff:     -0.535D-03 0.698D-03 0.211D-02 0.300D-02 0.300D-02-0.221D-01
 Coeff:     -0.720D-01-0.979D-02 0.366D+00 0.730D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.86D-05 MaxDP=1.77D-02 DE=-2.70D-05 OVMax= 1.04D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.35D-05    CP:  3.54D-01 -9.75D-02  1.16D+00  7.14D-01  9.38D-01
                    CP:  1.43D+00  1.60D+00  1.28D+00  1.49D+00  1.15D+00
 E= -2900.40878378410     Delta-E=       -0.000004533091 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40878378410     IErMin=11 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 1.65D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.415D-04-0.686D-05 0.277D-03 0.149D-03 0.241D-02-0.170D-02
 Coeff-Com:  0.453D-02-0.339D-01-0.107D+00 0.112D+00 0.102D+01
 Coeff:     -0.415D-04-0.686D-05 0.277D-03 0.149D-03 0.241D-02-0.170D-02
 Coeff:      0.453D-02-0.339D-01-0.107D+00 0.112D+00 0.102D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.77D-05 MaxDP=1.27D-02 DE=-4.53D-06 OVMax= 3.89D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.41D-05    CP:  3.54D-01 -9.72D-02  1.16D+00  7.13D-01  9.38D-01
                    CP:  1.43D+00  1.61D+00  1.29D+00  1.59D+00  1.32D+00
                    CP:  1.67D+00
 E= -2900.40878471348     Delta-E=       -0.000000929384 Rises=F Damp=F
 DIIS: error= 7.48D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40878471348     IErMin=12 ErrMin= 7.48D-06
 ErrMax= 7.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 2.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.932D-05-0.180D-04-0.158D-03-0.213D-03 0.787D-03 0.312D-02
 Coeff-Com:  0.863D-02-0.892D-02-0.675D-01-0.487D-01 0.248D+00 0.865D+00
 Coeff:      0.932D-05-0.180D-04-0.158D-03-0.213D-03 0.787D-03 0.312D-02
 Coeff:      0.863D-02-0.892D-02-0.675D-01-0.487D-01 0.248D+00 0.865D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=2.72D-03 DE=-9.29D-07 OVMax= 1.63D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.77D-06    CP:  3.54D-01 -9.72D-02  1.16D+00  7.13D-01  9.37D-01
                    CP:  1.42D+00  1.60D+00  1.29D+00  1.61D+00  1.39D+00
                    CP:  1.81D+00  1.14D+00
 E= -2900.40878490317     Delta-E=       -0.000000189685 Rises=F Damp=F
 DIIS: error= 6.51D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40878490317     IErMin=13 ErrMin= 6.51D-06
 ErrMax= 6.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-08 BMatP= 2.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04-0.324D-04-0.876D-04-0.187D-04-0.153D-03 0.133D-02
 Coeff-Com:  0.240D-05 0.337D-02 0.711D-02-0.292D-01-0.155D+00 0.194D+00
 Coeff-Com:  0.978D+00
 Coeff:      0.134D-04-0.324D-04-0.876D-04-0.187D-04-0.153D-03 0.133D-02
 Coeff:      0.240D-05 0.337D-02 0.711D-02-0.292D-01-0.155D+00 0.194D+00
 Coeff:      0.978D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.44D-06 MaxDP=1.63D-03 DE=-1.90D-07 OVMax= 1.77D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.59D-06    CP:  3.54D-01 -9.73D-02  1.16D+00  7.13D-01  9.37D-01
                    CP:  1.42D+00  1.60D+00  1.29D+00  1.63D+00  1.41D+00
                    CP:  1.91D+00  1.25D+00  1.45D+00
 E= -2900.40878502185     Delta-E=       -0.000000118687 Rises=F Damp=F
 DIIS: error= 6.04D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40878502185     IErMin=14 ErrMin= 6.04D-06
 ErrMax= 6.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 9.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.591D-05 0.157D-04 0.571D-05 0.253D-04-0.225D-03-0.240D-03
 Coeff-Com: -0.193D-02 0.236D-02 0.172D-01 0.379D-02-0.971D-01-0.159D+00
 Coeff-Com:  0.265D+00 0.970D+00
 Coeff:     -0.591D-05 0.157D-04 0.571D-05 0.253D-04-0.225D-03-0.240D-03
 Coeff:     -0.193D-02 0.236D-02 0.172D-01 0.379D-02-0.971D-01-0.159D+00
 Coeff:      0.265D+00 0.970D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.21D-06 MaxDP=6.12D-04 DE=-1.19D-07 OVMax= 1.72D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.55D-06    CP:  3.54D-01 -9.73D-02  1.16D+00  7.13D-01  9.38D-01
                    CP:  1.42D+00  1.60D+00  1.29D+00  1.63D+00  1.42D+00
                    CP:  1.96D+00  1.32D+00  1.75D+00  1.85D+00
 E= -2900.40878510738     Delta-E=       -0.000000085526 Rises=F Damp=F
 DIIS: error= 5.32D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40878510738     IErMin=15 ErrMin= 5.32D-06
 ErrMax= 5.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 4.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.657D-05 0.199D-04 0.440D-04 0.113D-04-0.399D-04-0.855D-03
 Coeff-Com: -0.308D-03-0.855D-03 0.165D-03 0.148D-01 0.571D-01-0.138D+00
 Coeff-Com: -0.451D+00 0.255D+00 0.126D+01
 Coeff:     -0.657D-05 0.199D-04 0.440D-04 0.113D-04-0.399D-04-0.855D-03
 Coeff:     -0.308D-03-0.855D-03 0.165D-03 0.148D-01 0.571D-01-0.138D+00
 Coeff:     -0.451D+00 0.255D+00 0.126D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.43D-06 MaxDP=4.84D-04 DE=-8.55D-08 OVMax= 2.42D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  3.54D-01 -9.73D-02  1.16D+00  7.13D-01  9.37D-01
                    CP:  1.42D+00  1.60D+00  1.29D+00  1.63D+00  1.42D+00
                    CP:  1.97D+00  1.31D+00  2.21D+00  3.00D+00  2.11D+00
 E= -2900.40878520332     Delta-E=       -0.000000095939 Rises=F Damp=F
 DIIS: error= 4.31D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40878520332     IErMin=16 ErrMin= 4.31D-06
 ErrMax= 4.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 3.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.650D-05-0.186D-04 0.183D-04 0.338D-05 0.158D-03-0.268D-03
 Coeff-Com:  0.129D-02-0.182D-02-0.130D-01 0.302D-02 0.973D-01 0.667D-01
 Coeff-Com: -0.393D+00-0.637D+00 0.500D+00 0.138D+01
 Coeff:      0.650D-05-0.186D-04 0.183D-04 0.338D-05 0.158D-03-0.268D-03
 Coeff:      0.129D-02-0.182D-02-0.130D-01 0.302D-02 0.973D-01 0.667D-01
 Coeff:     -0.393D+00-0.637D+00 0.500D+00 0.138D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.15D-06 MaxDP=6.46D-04 DE=-9.59D-08 OVMax= 3.26D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.21D-06    CP:  3.54D-01 -9.73D-02  1.16D+00  7.13D-01  9.37D-01
                    CP:  1.42D+00  1.60D+00  1.29D+00  1.63D+00  1.43D+00
                    CP:  1.95D+00  1.27D+00  2.83D+00  3.00D+00  3.00D+00
                    CP:  2.69D+00
 E= -2900.40878530042     Delta-E=       -0.000000097103 Rises=F Damp=F
 DIIS: error= 3.23D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40878530042     IErMin=17 ErrMin= 3.23D-06
 ErrMax= 3.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 2.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.230D-05-0.867D-05-0.260D-04-0.147D-04 0.130D-03 0.702D-03
 Coeff-Com:  0.520D-03-0.676D-04-0.321D-02-0.916D-02-0.189D-01 0.118D+00
 Coeff-Com:  0.249D+00-0.370D+00-0.884D+00 0.413D+00 0.150D+01
 Coeff:      0.230D-05-0.867D-05-0.260D-04-0.147D-04 0.130D-03 0.702D-03
 Coeff:      0.520D-03-0.676D-04-0.321D-02-0.916D-02-0.189D-01 0.118D+00
 Coeff:      0.249D+00-0.370D+00-0.884D+00 0.413D+00 0.150D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.71D-06 MaxDP=7.39D-04 DE=-9.71D-08 OVMax= 3.70D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.47D-06    CP:  3.54D-01 -9.73D-02  1.16D+00  7.13D-01  9.37D-01
                    CP:  1.42D+00  1.60D+00  1.29D+00  1.64D+00  1.43D+00
                    CP:  1.96D+00  1.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00
 E= -2900.40878537173     Delta-E=       -0.000000071312 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40878537173     IErMin=18 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-09 BMatP= 1.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-05 0.638D-05-0.185D-04-0.966D-05-0.539D-04 0.439D-03
 Coeff-Com: -0.652D-03 0.103D-02 0.692D-02-0.576D-02-0.694D-01 0.642D-02
 Coeff-Com:  0.347D+00 0.246D+00-0.669D+00-0.674D+00 0.580D+00 0.123D+01
 Coeff:     -0.168D-05 0.638D-05-0.185D-04-0.966D-05-0.539D-04 0.439D-03
 Coeff:     -0.652D-03 0.103D-02 0.692D-02-0.576D-02-0.694D-01 0.642D-02
 Coeff:      0.347D+00 0.246D+00-0.669D+00-0.674D+00 0.580D+00 0.123D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.04D-06 MaxDP=5.56D-04 DE=-7.13D-08 OVMax= 2.83D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.59D-07    CP:  3.54D-01 -9.73D-02  1.16D+00  7.13D-01  9.37D-01
                    CP:  1.42D+00  1.60D+00  1.29D+00  1.64D+00  1.43D+00
                    CP:  1.96D+00  1.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.92D+00
 E= -2900.40878539976     Delta-E=       -0.000000028026 Rises=F Damp=F
 DIIS: error= 9.78D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40878539976     IErMin=19 ErrMin= 9.78D-07
 ErrMax= 9.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 4.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-05 0.340D-05 0.389D-05 0.767D-05-0.654D-04-0.166D-03
 Coeff-Com: -0.167D-03 0.145D-03 0.131D-02 0.150D-02-0.105D-02-0.334D-01
 Coeff-Com: -0.507D-01 0.158D+00 0.230D+00-0.222D+00-0.465D+00 0.129D+00
 Coeff-Com:  0.125D+01
 Coeff:     -0.198D-05 0.340D-05 0.389D-05 0.767D-05-0.654D-04-0.166D-03
 Coeff:     -0.167D-03 0.145D-03 0.131D-02 0.150D-02-0.105D-02-0.334D-01
 Coeff:     -0.507D-01 0.158D+00 0.230D+00-0.222D+00-0.465D+00 0.129D+00
 Coeff:      0.125D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.24D-06 MaxDP=2.41D-04 DE=-2.80D-08 OVMax= 1.26D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  3.54D-01 -9.73D-02  1.16D+00  7.13D-01  9.37D-01
                    CP:  1.42D+00  1.60D+00  1.29D+00  1.64D+00  1.43D+00
                    CP:  1.96D+00  1.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.36D+00  2.26D+00
 E= -2900.40878540521     Delta-E=       -0.000000005452 Rises=F Damp=F
 DIIS: error= 5.34D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40878540521     IErMin=20 ErrMin= 5.34D-07
 ErrMax= 5.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 1.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.614D-06 0.104D-05 0.384D-05 0.153D-05 0.282D-05-0.114D-03
 Coeff-Com:  0.148D-03-0.190D-03-0.148D-02 0.161D-02 0.163D-01-0.546D-02
 Coeff-Com: -0.928D-01-0.368D-01 0.194D+00 0.141D+00-0.201D+00-0.308D+00
 Coeff-Com:  0.136D+00 0.116D+01
 Coeff:     -0.614D-06 0.104D-05 0.384D-05 0.153D-05 0.282D-05-0.114D-03
 Coeff:      0.148D-03-0.190D-03-0.148D-02 0.161D-02 0.163D-01-0.546D-02
 Coeff:     -0.928D-01-0.368D-01 0.194D+00 0.141D+00-0.201D+00-0.308D+00
 Coeff:      0.136D+00 0.116D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.79D-07 MaxDP=7.92D-05 DE=-5.45D-09 OVMax= 4.50D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40878540527     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 3.76D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40878540527     IErMin=20 ErrMin= 3.76D-07
 ErrMax= 3.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 3.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-06 0.868D-06-0.994D-06 0.219D-04-0.311D-05 0.607D-04
 Coeff-Com: -0.115D-03-0.720D-03 0.388D-03 0.571D-02 0.605D-02-0.192D-01
 Coeff-Com: -0.541D-01 0.602D-02 0.113D+00 0.553D-01-0.150D+00-0.304D+00
 Coeff-Com:  0.421D+00 0.922D+00
 Coeff:     -0.105D-06 0.868D-06-0.994D-06 0.219D-04-0.311D-05 0.607D-04
 Coeff:     -0.115D-03-0.720D-03 0.388D-03 0.571D-02 0.605D-02-0.192D-01
 Coeff:     -0.541D-01 0.602D-02 0.113D+00 0.553D-01-0.150D+00-0.304D+00
 Coeff:      0.421D+00 0.922D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.70D-07 MaxDP=8.74D-05 DE=-5.64D-11 OVMax= 1.70D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.09D-07    CP:  1.00D+00
 E= -2900.40878540578     Delta-E=       -0.000000000512 Rises=F Damp=F
 DIIS: error= 3.10D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40878540578     IErMin=20 ErrMin= 3.10D-07
 ErrMax= 3.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-11 BMatP= 1.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-05-0.737D-06 0.215D-05 0.420D-04-0.406D-04 0.676D-04
 Coeff-Com:  0.517D-03-0.627D-03-0.556D-02 0.273D-02 0.333D-01 0.856D-02
 Coeff-Com: -0.740D-01-0.410D-01 0.830D-01 0.998D-01-0.871D-01-0.389D+00
 Coeff-Com:  0.113D+00 0.126D+01
 Coeff:     -0.133D-05-0.737D-06 0.215D-05 0.420D-04-0.406D-04 0.676D-04
 Coeff:      0.517D-03-0.627D-03-0.556D-02 0.273D-02 0.333D-01 0.856D-02
 Coeff:     -0.740D-01-0.410D-01 0.830D-01 0.998D-01-0.871D-01-0.389D+00
 Coeff:      0.113D+00 0.126D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.68D-07 MaxDP=7.13D-05 DE=-5.12D-10 OVMax= 1.09D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.01D-07    CP:  1.00D+00  1.63D+00
 E= -2900.40878540586     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 2.50D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40878540586     IErMin=20 ErrMin= 2.50D-07
 ErrMax= 2.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-11 BMatP= 9.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.925D-06-0.152D-04-0.250D-04 0.333D-05 0.314D-04 0.992D-04
 Coeff-Com: -0.508D-04-0.874D-04-0.416D-02-0.836D-02 0.252D-01 0.378D-01
 Coeff-Com: -0.402D-01-0.766D-01 0.284D-01 0.224D+00-0.272D-01-0.598D+00
 Coeff-Com: -0.694D+00 0.213D+01
 Coeff:      0.925D-06-0.152D-04-0.250D-04 0.333D-05 0.314D-04 0.992D-04
 Coeff:     -0.508D-04-0.874D-04-0.416D-02-0.836D-02 0.252D-01 0.378D-01
 Coeff:     -0.402D-01-0.766D-01 0.284D-01 0.224D+00-0.272D-01-0.598D+00
 Coeff:     -0.694D+00 0.213D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.21D-07 MaxDP=9.55D-05 DE=-8.09D-11 OVMax= 1.71D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.96D-07    CP:  1.00D+00  1.98D+00  1.55D+00
 E= -2900.40878540614     Delta-E=       -0.000000000277 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40878540614     IErMin=20 ErrMin= 1.69D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-11 BMatP= 5.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-05-0.219D-04 0.336D-04-0.536D-04-0.411D-03 0.440D-03
 Coeff-Com:  0.385D-02-0.207D-02-0.256D-01-0.194D-02 0.590D-01 0.247D-01
 Coeff-Com: -0.729D-01-0.743D-01 0.105D+00 0.311D+00-0.188D+00-0.115D+01
 Coeff-Com:  0.284D+00 0.173D+01
 Coeff:     -0.232D-05-0.219D-04 0.336D-04-0.536D-04-0.411D-03 0.440D-03
 Coeff:      0.385D-02-0.207D-02-0.256D-01-0.194D-02 0.590D-01 0.247D-01
 Coeff:     -0.729D-01-0.743D-01 0.105D+00 0.311D+00-0.188D+00-0.115D+01
 Coeff:      0.284D+00 0.173D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.28D-07 MaxDP=9.16D-05 DE=-2.77D-10 OVMax= 2.14D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.09D-08    CP:  1.00D+00  2.42D+00  2.66D+00  1.91D+00
 E= -2900.40878540625     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 7.42D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40878540625     IErMin=20 ErrMin= 7.42D-08
 ErrMax= 7.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-12 BMatP= 3.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-05-0.450D-05 0.888D-05-0.105D-04 0.224D-03 0.487D-03
 Coeff-Com: -0.605D-03-0.449D-02-0.308D-02 0.856D-02 0.138D-01-0.623D-02
 Coeff-Com: -0.284D-01-0.200D-01 0.105D+00 0.115D+00-0.152D+00-0.685D+00
 Coeff-Com:  0.591D+00 0.107D+01
 Coeff:     -0.172D-05-0.450D-05 0.888D-05-0.105D-04 0.224D-03 0.487D-03
 Coeff:     -0.605D-03-0.449D-02-0.308D-02 0.856D-02 0.138D-01-0.623D-02
 Coeff:     -0.284D-01-0.200D-01 0.105D+00 0.115D+00-0.152D+00-0.685D+00
 Coeff:      0.591D+00 0.107D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=3.14D-05 DE=-1.11D-10 OVMax= 1.10D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.68D-08    CP:  1.00D+00  2.74D+00  3.00D+00  2.09D+00  1.89D+00
 E= -2900.40878540640     Delta-E=       -0.000000000155 Rises=F Damp=F
 DIIS: error= 2.44D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40878540640     IErMin=20 ErrMin= 2.44D-08
 ErrMax= 2.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 8.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-05 0.164D-04 0.227D-04-0.614D-04-0.298D-03 0.624D-03
 Coeff-Com:  0.308D-02-0.274D-02-0.900D-02 0.271D-02 0.139D-01 0.391D-02
 Coeff-Com: -0.333D-01-0.308D-01 0.831D-01 0.207D+00-0.261D+00-0.232D+00
 Coeff-Com:  0.297D+00 0.957D+00
 Coeff:      0.112D-05 0.164D-04 0.227D-04-0.614D-04-0.298D-03 0.624D-03
 Coeff:      0.308D-02-0.274D-02-0.900D-02 0.271D-02 0.139D-01 0.391D-02
 Coeff:     -0.333D-01-0.308D-01 0.831D-01 0.207D+00-0.261D+00-0.232D+00
 Coeff:      0.297D+00 0.957D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.98D-08 MaxDP=1.71D-05 DE=-1.55D-10 OVMax= 3.14D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.65D-08    CP:  1.00D+00  2.85D+00  3.00D+00  2.13D+00  2.20D+00
                    CP:  1.01D+00
 E= -2900.40878540638     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 1.06D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40878540640     IErMin=20 ErrMin= 1.06D-08
 ErrMax= 1.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-13 BMatP= 1.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.638D-05 0.266D-04-0.558D-04-0.257D-03 0.289D-03 0.220D-02
 Coeff-Com: -0.379D-03-0.545D-02-0.153D-02 0.707D-02 0.673D-02-0.111D-01
 Coeff-Com: -0.290D-01 0.175D-01 0.103D+00-0.317D-02-0.167D+00-0.466D-01
 Coeff-Com:  0.326D+00 0.802D+00
 Coeff:      0.638D-05 0.266D-04-0.558D-04-0.257D-03 0.289D-03 0.220D-02
 Coeff:     -0.379D-03-0.545D-02-0.153D-02 0.707D-02 0.673D-02-0.111D-01
 Coeff:     -0.290D-01 0.175D-01 0.103D+00-0.317D-02-0.167D+00-0.466D-01
 Coeff:      0.326D+00 0.802D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=4.06D-06 DE= 2.09D-11 OVMax= 6.87D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.11D-09    CP:  1.00D+00  2.86D+00  3.00D+00  2.14D+00  2.29D+00
                    CP:  9.11D-01  1.36D+00
 E= -2900.40878540627     Delta-E=        0.000000000111 Rises=F Damp=F
 DIIS: error= 9.76D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40878540640     IErMin=20 ErrMin= 9.76D-09
 ErrMax= 9.76D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-14 BMatP= 3.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-06-0.863D-07 0.291D-04-0.115D-03-0.482D-03 0.595D-03
 Coeff-Com:  0.161D-02-0.796D-03-0.262D-02-0.674D-04 0.646D-02 0.303D-02
 Coeff-Com: -0.168D-01-0.321D-01 0.601D-01 0.230D-01-0.713D-01-0.148D+00
 Coeff-Com:  0.109D+00 0.107D+01
 Coeff:      0.331D-06-0.863D-07 0.291D-04-0.115D-03-0.482D-03 0.595D-03
 Coeff:      0.161D-02-0.796D-03-0.262D-02-0.674D-04 0.646D-02 0.303D-02
 Coeff:     -0.168D-01-0.321D-01 0.601D-01 0.230D-01-0.713D-01-0.148D+00
 Coeff:      0.109D+00 0.107D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.51D-08 MaxDP=3.16D-06 DE= 1.11D-10 OVMax= 3.74D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.80D-09    CP:  1.00D+00  2.86D+00  3.00D+00  2.14D+00  2.34D+00
                    CP:  8.68D-01  1.45D+00  1.93D+00
 E= -2900.40878540635     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 8.24D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40878540640     IErMin=20 ErrMin= 8.24D-09
 ErrMax= 8.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-14 BMatP= 9.22D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.688D-05 0.261D-05-0.406D-05-0.847D-04-0.218D-04-0.621D-05
 Coeff-Com:  0.272D-03 0.237D-03-0.664D-03-0.975D-03 0.264D-02 0.201D-02
 Coeff-Com: -0.344D-02-0.138D-01 0.179D-01 0.182D-01-0.291D-01-0.154D+00
 Coeff-Com: -0.207D+00 0.137D+01
 Coeff:      0.688D-05 0.261D-05-0.406D-05-0.847D-04-0.218D-04-0.621D-05
 Coeff:      0.272D-03 0.237D-03-0.664D-03-0.975D-03 0.264D-02 0.201D-02
 Coeff:     -0.344D-02-0.138D-01 0.179D-01 0.182D-01-0.291D-01-0.154D+00
 Coeff:     -0.207D+00 0.137D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.23D-09 MaxDP=4.88D-07 DE=-8.00D-11 OVMax= 3.09D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2900.40878541     A.U. after   29 cycles
            NFock= 29  Conv=0.32D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890799609450D+03 PE=-1.074442029026D+04 EE= 3.014496095951D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon Jun  7 16:34:53 2021, MaxMem=  4294967296 cpu:      6241.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13305026D+03


 **** Warning!!: The largest beta MO coefficient is  0.13318455D+03

 Leave Link  801 at Mon Jun  7 16:34:53 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon Jun  7 16:34:55 2021, MaxMem=  4294967296 cpu:        31.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun  7 16:34:56 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun  7 16:42:15 2021, MaxMem=  4294967296 cpu:      6900.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.85D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.65D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 6.85D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.01D-03 3.96D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.20D-05 5.51D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.76D-07 4.06D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.21D-09 2.49D-06.
     34 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.62D-11 1.97D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.21D-13 1.63D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 4.15D-15 3.56D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 3.88D-15 4.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.76D-15
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jun  7 17:14:44 2021, MaxMem=  4294967296 cpu:     31007.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42130-102.73633 -39.82373 -34.88774 -34.88397
 Alpha  occ. eigenvalues --  -34.85021 -19.80053 -19.79929 -19.76119 -19.75726
 Alpha  occ. eigenvalues --  -19.73896 -19.71511 -14.86998 -14.85789 -10.79457
 Alpha  occ. eigenvalues --  -10.79217 -10.68516 -10.67582 -10.61486 -10.60942
 Alpha  occ. eigenvalues --   -9.81346  -7.46263  -7.46170  -7.46140  -4.80628
 Alpha  occ. eigenvalues --   -3.25598  -3.24870  -3.18123  -1.32009  -1.31763
 Alpha  occ. eigenvalues --   -1.22612  -1.22324  -1.18332  -1.15990  -1.08325
 Alpha  occ. eigenvalues --   -1.07303  -0.90747  -0.90444  -0.84977  -0.81014
 Alpha  occ. eigenvalues --   -0.80466  -0.76776  -0.73374  -0.67569  -0.66779
 Alpha  occ. eigenvalues --   -0.64656  -0.64234  -0.63966  -0.63039  -0.62693
 Alpha  occ. eigenvalues --   -0.61574  -0.59827  -0.58832  -0.58372  -0.57830
 Alpha  occ. eigenvalues --   -0.57099  -0.55865  -0.54643  -0.54166  -0.53504
 Alpha  occ. eigenvalues --   -0.52641  -0.52102  -0.51421  -0.49773  -0.49093
 Alpha  occ. eigenvalues --   -0.48706  -0.48193  -0.47228  -0.46100  -0.45838
 Alpha  occ. eigenvalues --   -0.44819  -0.44133  -0.43579  -0.42828  -0.42416
 Alpha  occ. eigenvalues --   -0.41182  -0.40591  -0.37325  -0.34201  -0.33635
 Alpha  occ. eigenvalues --   -0.33336
 Alpha virt. eigenvalues --   -0.00800   0.00121   0.00832   0.01409   0.01637
 Alpha virt. eigenvalues --    0.01919   0.03054   0.03444   0.04018   0.04575
 Alpha virt. eigenvalues --    0.05064   0.05697   0.05863   0.06269   0.06713
 Alpha virt. eigenvalues --    0.07485   0.07541   0.08087   0.08543   0.08990
 Alpha virt. eigenvalues --    0.09727   0.09771   0.10120   0.10455   0.11122
 Alpha virt. eigenvalues --    0.11253   0.11946   0.12194   0.12420   0.12954
 Alpha virt. eigenvalues --    0.13330   0.13738   0.14576   0.14723   0.14859
 Alpha virt. eigenvalues --    0.15039   0.15408   0.15921   0.16172   0.16686
 Alpha virt. eigenvalues --    0.16884   0.17268   0.17757   0.17880   0.18427
 Alpha virt. eigenvalues --    0.18857   0.19139   0.19487   0.19884   0.20199
 Alpha virt. eigenvalues --    0.20774   0.21057   0.21667   0.22510   0.22817
 Alpha virt. eigenvalues --    0.23035   0.23269   0.23733   0.24574   0.24890
 Alpha virt. eigenvalues --    0.25155   0.25244   0.25948   0.26273   0.26604
 Alpha virt. eigenvalues --    0.26812   0.27476   0.27787   0.28141   0.28271
 Alpha virt. eigenvalues --    0.28724   0.29226   0.29595   0.29951   0.30079
 Alpha virt. eigenvalues --    0.30509   0.30617   0.31824   0.31983   0.32327
 Alpha virt. eigenvalues --    0.32654   0.32846   0.34243   0.34552   0.34633
 Alpha virt. eigenvalues --    0.34961   0.35327   0.36113   0.36150   0.37079
 Alpha virt. eigenvalues --    0.37597   0.38394   0.38917   0.39550   0.40272
 Alpha virt. eigenvalues --    0.40820   0.41034   0.41695   0.42520   0.43131
 Alpha virt. eigenvalues --    0.43974   0.44350   0.44731   0.45310   0.46046
 Alpha virt. eigenvalues --    0.46544   0.47364   0.48113   0.48503   0.49064
 Alpha virt. eigenvalues --    0.50793   0.51747   0.52544   0.53446   0.54793
 Alpha virt. eigenvalues --    0.55930   0.56487   0.57863   0.59300   0.60595
 Alpha virt. eigenvalues --    0.62405   0.64863   0.66047   0.73010   0.75481
 Alpha virt. eigenvalues --    0.76525   0.77806   0.78631   0.80520   0.81410
 Alpha virt. eigenvalues --    0.82752   0.83525   0.85004   0.85464   0.85840
 Alpha virt. eigenvalues --    0.87079   0.87780   0.89269   0.90342   0.90928
 Alpha virt. eigenvalues --    0.93018   0.94623   0.95927   0.97371   0.98527
 Alpha virt. eigenvalues --    0.98705   0.99617   1.02297   1.04021   1.05432
 Alpha virt. eigenvalues --    1.05985   1.06670   1.07380   1.08060   1.08153
 Alpha virt. eigenvalues --    1.10162   1.10636   1.11775   1.11974   1.12747
 Alpha virt. eigenvalues --    1.12961   1.13930   1.14811   1.16008   1.16865
 Alpha virt. eigenvalues --    1.18628   1.20012   1.21653   1.22388   1.23542
 Alpha virt. eigenvalues --    1.23698   1.25187   1.25961   1.26326   1.27719
 Alpha virt. eigenvalues --    1.28337   1.29488   1.29826   1.30316   1.30773
 Alpha virt. eigenvalues --    1.31112   1.32260   1.33358   1.33615   1.34566
 Alpha virt. eigenvalues --    1.35561   1.36084   1.38394   1.38766   1.40815
 Alpha virt. eigenvalues --    1.41230   1.42484   1.43541   1.44146   1.45589
 Alpha virt. eigenvalues --    1.46284   1.47517   1.48782   1.51746   1.52590
 Alpha virt. eigenvalues --    1.54729   1.56133   1.57877   1.59604   1.61511
 Alpha virt. eigenvalues --    1.62618   1.63662   1.64044   1.65257   1.67650
 Alpha virt. eigenvalues --    1.68524   1.69856   1.70698   1.72149   1.74288
 Alpha virt. eigenvalues --    1.75163   1.76071   1.77660   1.78903   1.80355
 Alpha virt. eigenvalues --    1.82616   1.83447   1.84965   1.88476   1.88816
 Alpha virt. eigenvalues --    1.91936   1.93522   1.93605   1.95785   1.96395
 Alpha virt. eigenvalues --    1.98239   1.99458   1.99914   2.01433   2.01698
 Alpha virt. eigenvalues --    2.04802   2.05139   2.08106   2.08873   2.10968
 Alpha virt. eigenvalues --    2.11394   2.13950   2.14309   2.14829   2.16428
 Alpha virt. eigenvalues --    2.17260   2.19319   2.21035   2.21584   2.24822
 Alpha virt. eigenvalues --    2.25461   2.26503   2.27370   2.28547   2.32827
 Alpha virt. eigenvalues --    2.34964   2.36744   2.37111   2.38193   2.38744
 Alpha virt. eigenvalues --    2.39895   2.41068   2.41543   2.42465   2.43833
 Alpha virt. eigenvalues --    2.44396   2.45606   2.46543   2.48235   2.48499
 Alpha virt. eigenvalues --    2.49808   2.50364   2.52287   2.53547   2.54033
 Alpha virt. eigenvalues --    2.56632   2.57406   2.57961   2.59821   2.61745
 Alpha virt. eigenvalues --    2.62353   2.63985   2.65547   2.66721   2.68100
 Alpha virt. eigenvalues --    2.68485   2.68741   2.69196   2.72213   2.72884
 Alpha virt. eigenvalues --    2.74750   2.75261   2.76067   2.77215   2.78394
 Alpha virt. eigenvalues --    2.78693   2.79780   2.80653   2.83086   2.83263
 Alpha virt. eigenvalues --    2.84097   2.85391   2.86499   2.88522   2.90102
 Alpha virt. eigenvalues --    2.91931   2.94504   2.95463   2.96479   3.00196
 Alpha virt. eigenvalues --    3.01503   3.02095   3.03076   3.04261   3.05398
 Alpha virt. eigenvalues --    3.06558   3.08530   3.12707   3.13354   3.16963
 Alpha virt. eigenvalues --    3.17703   3.18423   3.19565   3.22052   3.23971
 Alpha virt. eigenvalues --    3.36312   3.38026   3.40531   3.42626   3.51821
 Alpha virt. eigenvalues --    3.52263   3.52832   3.57092   3.58761   3.60199
 Alpha virt. eigenvalues --    3.61209   3.62206   3.62327   3.64717   3.67328
 Alpha virt. eigenvalues --    3.67973   3.69990   3.72792   3.75821   3.79254
 Alpha virt. eigenvalues --    3.99226   4.15941   4.23712   4.44299   4.48024
 Alpha virt. eigenvalues --    4.50839   4.53124   4.58665   4.59520   4.63035
 Alpha virt. eigenvalues --    4.68817   4.72209   4.74129   4.81380   4.85868
 Alpha virt. eigenvalues --    4.93836   5.00197   5.07520  40.89478
  Beta  occ. eigenvalues -- -325.42089-102.73635 -39.79442 -34.85111 -34.84986
  Beta  occ. eigenvalues --  -34.84243 -19.80051 -19.79924 -19.75956 -19.75577
  Beta  occ. eigenvalues --  -19.73897 -19.71511 -14.86770 -14.85571 -10.79460
  Beta  occ. eigenvalues --  -10.79221 -10.68521 -10.67586 -10.61481 -10.60942
  Beta  occ. eigenvalues --   -9.81348  -7.46266  -7.46172  -7.46142  -4.73973
  Beta  occ. eigenvalues --   -3.16066  -3.15045  -3.14955  -1.31903  -1.31673
  Beta  occ. eigenvalues --   -1.22400  -1.22080  -1.18333  -1.15991  -1.07946
  Beta  occ. eigenvalues --   -1.06930  -0.90640  -0.90309  -0.84979  -0.80986
  Beta  occ. eigenvalues --   -0.80399  -0.76592  -0.73182  -0.66635  -0.66172
  Beta  occ. eigenvalues --   -0.64227  -0.63813  -0.62938  -0.62548  -0.61953
  Beta  occ. eigenvalues --   -0.61458  -0.58541  -0.58177  -0.57398  -0.56770
  Beta  occ. eigenvalues --   -0.54613  -0.53504  -0.52342  -0.51997  -0.51316
  Beta  occ. eigenvalues --   -0.51039  -0.50308  -0.49583  -0.48868  -0.48786
  Beta  occ. eigenvalues --   -0.48048  -0.47140  -0.46142  -0.45770  -0.44583
  Beta  occ. eigenvalues --   -0.43874  -0.43340  -0.42841  -0.42598  -0.41906
  Beta  occ. eigenvalues --   -0.40633  -0.39940  -0.33861  -0.33570  -0.33307
  Beta virt. eigenvalues --   -0.03239  -0.00779   0.00136   0.00850   0.01427
  Beta virt. eigenvalues --    0.01664   0.01926   0.03071   0.03466   0.04022
  Beta virt. eigenvalues --    0.04588   0.05097   0.05703   0.05867   0.06274
  Beta virt. eigenvalues --    0.06728   0.07490   0.07567   0.08106   0.08555
  Beta virt. eigenvalues --    0.08995   0.09741   0.09786   0.10125   0.10471
  Beta virt. eigenvalues --    0.11143   0.11264   0.11962   0.12223   0.12474
  Beta virt. eigenvalues --    0.12978   0.13351   0.13748   0.14631   0.14741
  Beta virt. eigenvalues --    0.14884   0.15084   0.15455   0.15938   0.16220
  Beta virt. eigenvalues --    0.16694   0.16950   0.17281   0.17770   0.17945
  Beta virt. eigenvalues --    0.18443   0.18867   0.19158   0.19548   0.19896
  Beta virt. eigenvalues --    0.20216   0.20798   0.21107   0.21682   0.22538
  Beta virt. eigenvalues --    0.22880   0.23082   0.23312   0.23764   0.24641
  Beta virt. eigenvalues --    0.24952   0.25201   0.25274   0.25978   0.26331
  Beta virt. eigenvalues --    0.26632   0.26865   0.27525   0.27859   0.28181
  Beta virt. eigenvalues --    0.28315   0.28850   0.29324   0.29657   0.29961
  Beta virt. eigenvalues --    0.30101   0.30535   0.30639   0.31844   0.32008
  Beta virt. eigenvalues --    0.32342   0.32689   0.32893   0.34264   0.34588
  Beta virt. eigenvalues --    0.34677   0.34984   0.35362   0.36146   0.36260
  Beta virt. eigenvalues --    0.37105   0.37655   0.38450   0.38965   0.39595
  Beta virt. eigenvalues --    0.40327   0.40886   0.41076   0.41731   0.42579
  Beta virt. eigenvalues --    0.43190   0.44035   0.44421   0.44789   0.45384
  Beta virt. eigenvalues --    0.46174   0.46642   0.47454   0.48143   0.48543
  Beta virt. eigenvalues --    0.49198   0.50868   0.51829   0.52628   0.53549
  Beta virt. eigenvalues --    0.54873   0.56043   0.56614   0.57936   0.59436
  Beta virt. eigenvalues --    0.60745   0.62604   0.64973   0.66248   0.73061
  Beta virt. eigenvalues --    0.75809   0.76657   0.77842   0.78901   0.80727
  Beta virt. eigenvalues --    0.81448   0.82799   0.83550   0.85044   0.85495
  Beta virt. eigenvalues --    0.85853   0.87149   0.87802   0.89400   0.90396
  Beta virt. eigenvalues --    0.90959   0.93074   0.94727   0.96025   0.97424
  Beta virt. eigenvalues --    0.98591   0.98767   0.99774   1.02395   1.04096
  Beta virt. eigenvalues --    1.05465   1.06042   1.06719   1.07442   1.08148
  Beta virt. eigenvalues --    1.08185   1.10216   1.10836   1.11836   1.12017
  Beta virt. eigenvalues --    1.12910   1.13002   1.14008   1.14844   1.16087
  Beta virt. eigenvalues --    1.16996   1.18785   1.20122   1.21743   1.22511
  Beta virt. eigenvalues --    1.23605   1.23759   1.25306   1.26071   1.26354
  Beta virt. eigenvalues --    1.27772   1.28394   1.29598   1.29845   1.30380
  Beta virt. eigenvalues --    1.30795   1.31137   1.32288   1.33425   1.33649
  Beta virt. eigenvalues --    1.34714   1.35740   1.36191   1.38442   1.38834
  Beta virt. eigenvalues --    1.40930   1.41322   1.42527   1.43589   1.44194
  Beta virt. eigenvalues --    1.45676   1.46433   1.47625   1.48922   1.52027
  Beta virt. eigenvalues --    1.52856   1.54841   1.56205   1.57968   1.59748
  Beta virt. eigenvalues --    1.61515   1.62654   1.63871   1.64113   1.65304
  Beta virt. eigenvalues --    1.67754   1.68590   1.70071   1.70803   1.72196
  Beta virt. eigenvalues --    1.74351   1.75394   1.76308   1.77894   1.79202
  Beta virt. eigenvalues --    1.80672   1.82774   1.83602   1.85096   1.88551
  Beta virt. eigenvalues --    1.88917   1.92017   1.93648   1.93767   1.95928
  Beta virt. eigenvalues --    1.96459   1.98295   1.99610   1.99971   2.01529
  Beta virt. eigenvalues --    2.01921   2.04932   2.05362   2.08216   2.09125
  Beta virt. eigenvalues --    2.11068   2.11513   2.14049   2.14365   2.14917
  Beta virt. eigenvalues --    2.16548   2.17304   2.19491   2.21197   2.21707
  Beta virt. eigenvalues --    2.24953   2.25543   2.26550   2.27425   2.28839
  Beta virt. eigenvalues --    2.33214   2.35306   2.36916   2.37246   2.38340
  Beta virt. eigenvalues --    2.38837   2.40053   2.41209   2.41572   2.43027
  Beta virt. eigenvalues --    2.43978   2.44866   2.45816   2.46774   2.48608
  Beta virt. eigenvalues --    2.48720   2.49955   2.50643   2.52414   2.53734
  Beta virt. eigenvalues --    2.54755   2.56717   2.57677   2.58278   2.60320
  Beta virt. eigenvalues --    2.61961   2.62728   2.64245   2.65796   2.66845
  Beta virt. eigenvalues --    2.68191   2.68537   2.68837   2.69447   2.72547
  Beta virt. eigenvalues --    2.73276   2.74762   2.75748   2.76083   2.77274
  Beta virt. eigenvalues --    2.78481   2.78848   2.79860   2.81460   2.83277
  Beta virt. eigenvalues --    2.83700   2.84249   2.85531   2.86745   2.88720
  Beta virt. eigenvalues --    2.90487   2.93863   2.94834   2.96082   2.96695
  Beta virt. eigenvalues --    3.00477   3.01730   3.02140   3.04263   3.04939
  Beta virt. eigenvalues --    3.06144   3.07624   3.09071   3.12874   3.14076
  Beta virt. eigenvalues --    3.17151   3.17721   3.18437   3.19731   3.22125
  Beta virt. eigenvalues --    3.24076   3.36452   3.38302   3.40564   3.42655
  Beta virt. eigenvalues --    3.51851   3.52289   3.52835   3.57159   3.58789
  Beta virt. eigenvalues --    3.60221   3.61233   3.62253   3.62342   3.64751
  Beta virt. eigenvalues --    3.67358   3.68016   3.70009   3.72871   3.75870
  Beta virt. eigenvalues --    3.79322   3.99717   4.17651   4.25319   4.44337
  Beta virt. eigenvalues --    4.48070   4.50876   4.53178   4.58729   4.59590
  Beta virt. eigenvalues --    4.63048   4.68844   4.72279   4.74227   4.81464
  Beta virt. eigenvalues --    4.86000   4.93890   5.00313   5.07630  40.91452
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.728360  -0.754267  -0.063708  -0.029644  -0.007091   0.052037
     2  C   -0.754267   6.864788   0.072624  -0.065455  -0.062947  -0.047962
     3  C   -0.063708   0.072624   5.395951   0.465915   0.395783   0.365770
     4  H   -0.029644  -0.065455   0.465915   0.514244  -0.033978  -0.030486
     5  H   -0.007091  -0.062947   0.395783  -0.033978   0.521674  -0.036764
     6  H    0.052037  -0.047962   0.365770  -0.030486  -0.036764   0.566365
     7  N    0.221759  -0.273765  -0.078564  -0.010853   0.010050   0.013747
     8  H   -0.064045   0.385461  -0.004714  -0.005337   0.004279  -0.010149
     9  H    0.043521  -0.127010  -0.014697  -0.010675   0.010679  -0.000941
    10  H    0.039216  -0.102878   0.022328  -0.001810  -0.002113   0.000121
    11  O    0.279435  -0.018686  -0.017955   0.000148  -0.002489   0.001943
    12  H   -0.062832   0.028625   0.013959   0.006224  -0.003970  -0.000175
    13  O    0.476219  -0.218907   0.005845  -0.000999   0.000661  -0.000711
    14  Cu  -0.422095   0.377841  -0.025541   0.013164   0.007964  -0.011413
    15  Cl   0.028053  -0.026677  -0.009734  -0.001739  -0.001138   0.001210
    16  C   -0.057469   0.033122   0.002322   0.000367  -0.000140   0.000017
    17  C    0.048532  -0.072703  -0.006016  -0.001035   0.000130   0.000308
    18  C    0.000796   0.017617   0.002619   0.000278  -0.000010  -0.000065
    19  H   -0.000549   0.000843  -0.000333  -0.000023   0.000025  -0.000029
    20  H    0.006854  -0.007459   0.000648  -0.000021  -0.000010   0.000092
    21  H   -0.001312   0.000821  -0.000047  -0.000007  -0.000004   0.000005
    22  N   -0.023428   0.010501   0.000317  -0.001117   0.000720   0.000284
    23  H    0.002656  -0.003053   0.000077   0.000010  -0.000003   0.000009
    24  H   -0.021323   0.019790  -0.000001   0.000123  -0.000144   0.000005
    25  H    0.018801  -0.020382   0.001423   0.000146   0.000305  -0.000128
    26  O    0.001300  -0.000495   0.000021  -0.000001  -0.000005   0.000002
    27  H    0.000798  -0.000769   0.000025   0.000000  -0.000016   0.000008
    28  O   -0.030387   0.006672  -0.002357  -0.000126   0.000476  -0.000134
    29  O    0.010322  -0.042013   0.009329  -0.001249   0.000448  -0.000386
    30  O    0.000536  -0.000674   0.000099   0.000015  -0.000056   0.000006
    31  H   -0.001990   0.004275   0.000031   0.000368  -0.000124  -0.000010
    32  H    0.001008   0.000008  -0.000283   0.000013   0.000042   0.000005
    33  H    0.000282  -0.000442   0.000014  -0.000003  -0.000001  -0.000001
    34  H   -0.001034   0.002303   0.000074   0.000244  -0.000062   0.000016
               7          8          9         10         11         12
     1  C    0.221759  -0.064045   0.043521   0.039216   0.279435  -0.062832
     2  C   -0.273765   0.385461  -0.127010  -0.102878  -0.018686   0.028625
     3  C   -0.078564  -0.004714  -0.014697   0.022328  -0.017955   0.013959
     4  H   -0.010853  -0.005337  -0.010675  -0.001810   0.000148   0.006224
     5  H    0.010050   0.004279   0.010679  -0.002113  -0.002489  -0.003970
     6  H    0.013747  -0.010149  -0.000941   0.000121   0.001943  -0.000175
     7  N    7.440612  -0.048989   0.336272   0.361109  -0.004516   0.006449
     8  H   -0.048989   0.491439  -0.003741   0.005024   0.002689  -0.006885
     9  H    0.336272  -0.003741   0.324263  -0.022094   0.000078  -0.000201
    10  H    0.361109   0.005024  -0.022094   0.330253   0.000340   0.000204
    11  O   -0.004516   0.002689   0.000078   0.000340   7.996222   0.215085
    12  H    0.006449  -0.006885  -0.000201   0.000204   0.215085   0.368146
    13  O    0.018555  -0.002060   0.002863   0.006583  -0.054447   0.010365
    14  Cu  -0.528458   0.028610  -0.031416  -0.046250  -0.008599  -0.014291
    15  Cl   0.023025  -0.001841   0.008407   0.007127   0.000996   0.000277
    16  C   -0.034546  -0.000526  -0.012560  -0.001172  -0.001382  -0.000847
    17  C    0.035582  -0.002460   0.020921   0.005168   0.002169   0.000874
    18  C   -0.022688   0.001462  -0.000409  -0.004010  -0.000625  -0.000115
    19  H   -0.001295   0.000699   0.000261  -0.000154   0.000006  -0.000018
    20  H    0.003681  -0.002224   0.001415   0.000158   0.000087   0.000181
    21  H   -0.000659   0.000153   0.000014  -0.000048  -0.000003  -0.000012
    22  N    0.129224  -0.003885  -0.006217  -0.008151  -0.000102  -0.000597
    23  H    0.000823  -0.000325   0.000536   0.000363   0.000035   0.000038
    24  H   -0.015727   0.000291  -0.005192  -0.001662   0.000005  -0.000206
    25  H    0.006699  -0.001195   0.007327   0.001816   0.000096   0.000473
    26  O    0.000430  -0.000020   0.000080   0.000089  -0.000011   0.000001
    27  H    0.000415  -0.000022  -0.000170   0.000062  -0.000037  -0.000011
    28  O    0.006720  -0.000261   0.002547   0.000489   0.000623  -0.000038
    29  O   -0.031886  -0.001909   0.040797  -0.001433   0.000036   0.000168
    30  O   -0.000404  -0.000105   0.000422  -0.000563  -0.000002   0.000001
    31  H    0.002640   0.000852  -0.004138  -0.000237  -0.000011  -0.000001
    32  H    0.000078  -0.000033   0.000056   0.000181   0.000028   0.000034
    33  H    0.000796  -0.000012   0.000047   0.000235  -0.000001   0.000000
    34  H    0.003486  -0.001035  -0.003090   0.000151  -0.000023   0.000005
              13         14         15         16         17         18
     1  C    0.476219  -0.422095   0.028053  -0.057469   0.048532   0.000796
     2  C   -0.218907   0.377841  -0.026677   0.033122  -0.072703   0.017617
     3  C    0.005845  -0.025541  -0.009734   0.002322  -0.006016   0.002619
     4  H   -0.000999   0.013164  -0.001739   0.000367  -0.001035   0.000278
     5  H    0.000661   0.007964  -0.001138  -0.000140   0.000130  -0.000010
     6  H   -0.000711  -0.011413   0.001210   0.000017   0.000308  -0.000065
     7  N    0.018555  -0.528458   0.023025  -0.034546   0.035582  -0.022688
     8  H   -0.002060   0.028610  -0.001841  -0.000526  -0.002460   0.001462
     9  H    0.002863  -0.031416   0.008407  -0.012560   0.020921  -0.000409
    10  H    0.006583  -0.046250   0.007127  -0.001172   0.005168  -0.004010
    11  O   -0.054447  -0.008599   0.000996  -0.001382   0.002169  -0.000625
    12  H    0.010365  -0.014291   0.000277  -0.000847   0.000874  -0.000115
    13  O    8.052700   0.127930   0.007159  -0.013061   0.008751  -0.003248
    14  Cu   0.127930  29.740286  -0.063439  -0.256343   0.173183   0.076730
    15  Cl   0.007159  -0.063439  17.697705   0.012584  -0.026913   0.000355
    16  C   -0.013061  -0.256343   0.012584   6.416299  -2.141682   0.290115
    17  C    0.008751   0.173183  -0.026913  -2.141682  10.044085  -1.163806
    18  C   -0.003248   0.076730   0.000355   0.290115  -1.163806   5.973039
    19  H   -0.000221   0.011738   0.000078  -0.007235  -0.058018   0.439447
    20  H   -0.000479  -0.015373  -0.001391  -0.061936   0.072057   0.356484
    21  H    0.000359  -0.001365   0.000250   0.040182  -0.172057   0.477789
    22  N    0.001093  -0.376250   0.029276   0.409007  -0.933221   0.223422
    23  H    0.000344   0.027155  -0.002697  -0.169639   0.641322  -0.095585
    24  H    0.001328  -0.067035  -0.017252   0.028376  -0.066889  -0.015307
    25  H   -0.002962  -0.017055   0.010900   0.038785  -0.104263   0.025624
    26  O    0.000444   0.012254   0.001126   0.339692  -0.147184   0.003625
    27  H    0.000293   0.006907  -0.000261  -0.010154   0.004730   0.004807
    28  O    0.005206   0.032941   0.004880   0.404661   0.032127  -0.082196
    29  O    0.000015   0.016185  -0.001551   0.001690  -0.003153   0.003917
    30  O   -0.000305   0.023869  -0.065493   0.016953  -0.037454   0.006764
    31  H    0.000023   0.003129  -0.000469  -0.001426   0.002078  -0.000600
    32  H    0.000715  -0.004596   0.069281   0.002217   0.001988  -0.002352
    33  H   -0.000024  -0.004439   0.003149   0.004843  -0.009852   0.000364
    34  H   -0.000025  -0.001256  -0.000037   0.000810   0.001061  -0.000354
              19         20         21         22         23         24
     1  C   -0.000549   0.006854  -0.001312  -0.023428   0.002656  -0.021323
     2  C    0.000843  -0.007459   0.000821   0.010501  -0.003053   0.019790
     3  C   -0.000333   0.000648  -0.000047   0.000317   0.000077  -0.000001
     4  H   -0.000023  -0.000021  -0.000007  -0.001117   0.000010   0.000123
     5  H    0.000025  -0.000010  -0.000004   0.000720  -0.000003  -0.000144
     6  H   -0.000029   0.000092   0.000005   0.000284   0.000009   0.000005
     7  N   -0.001295   0.003681  -0.000659   0.129224   0.000823  -0.015727
     8  H    0.000699  -0.002224   0.000153  -0.003885  -0.000325   0.000291
     9  H    0.000261   0.001415   0.000014  -0.006217   0.000536  -0.005192
    10  H   -0.000154   0.000158  -0.000048  -0.008151   0.000363  -0.001662
    11  O    0.000006   0.000087  -0.000003  -0.000102   0.000035   0.000005
    12  H   -0.000018   0.000181  -0.000012  -0.000597   0.000038  -0.000206
    13  O   -0.000221  -0.000479   0.000359   0.001093   0.000344   0.001328
    14  Cu   0.011738  -0.015373  -0.001365  -0.376250   0.027155  -0.067035
    15  Cl   0.000078  -0.001391   0.000250   0.029276  -0.002697  -0.017252
    16  C   -0.007235  -0.061936   0.040182   0.409007  -0.169639   0.028376
    17  C   -0.058018   0.072057  -0.172057  -0.933221   0.641322  -0.066889
    18  C    0.439447   0.356484   0.477789   0.223422  -0.095585  -0.015307
    19  H    0.511057  -0.041995  -0.015201  -0.004548  -0.015938  -0.001437
    20  H   -0.041995   0.553828  -0.042955  -0.026982   0.022107  -0.001920
    21  H   -0.015201  -0.042955   0.521890   0.021598  -0.017261   0.002475
    22  N   -0.004548  -0.026982   0.021598   7.700449  -0.135145   0.360193
    23  H   -0.015938   0.022107  -0.017261  -0.135145   0.535473  -0.011768
    24  H   -0.001437  -0.001920   0.002475   0.360193  -0.011768   0.358532
    25  H    0.005530   0.000463  -0.004247   0.305758   0.003213  -0.062901
    26  O   -0.000039  -0.004975   0.013638   0.005900  -0.006835   0.001741
    27  H    0.000079   0.000314  -0.000962   0.000945   0.000938  -0.001517
    28  O   -0.001085   0.003544   0.000512   0.016030   0.002881   0.019724
    29  O   -0.004260  -0.002088   0.001100  -0.041148   0.001814  -0.010922
    30  O    0.000404  -0.000134  -0.000235  -0.039811   0.000361   0.060067
    31  H    0.000528   0.000209   0.000023   0.002565  -0.000106   0.000945
    32  H   -0.000255   0.000259  -0.000072  -0.006192   0.002641  -0.011448
    33  H    0.000026  -0.000058   0.000007   0.005705  -0.002651   0.001828
    34  H   -0.000666  -0.000010  -0.000015   0.002309   0.000059   0.001321
              25         26         27         28         29         30
     1  C    0.018801   0.001300   0.000798  -0.030387   0.010322   0.000536
     2  C   -0.020382  -0.000495  -0.000769   0.006672  -0.042013  -0.000674
     3  C    0.001423   0.000021   0.000025  -0.002357   0.009329   0.000099
     4  H    0.000146  -0.000001   0.000000  -0.000126  -0.001249   0.000015
     5  H    0.000305  -0.000005  -0.000016   0.000476   0.000448  -0.000056
     6  H   -0.000128   0.000002   0.000008  -0.000134  -0.000386   0.000006
     7  N    0.006699   0.000430   0.000415   0.006720  -0.031886  -0.000404
     8  H   -0.001195  -0.000020  -0.000022  -0.000261  -0.001909  -0.000105
     9  H    0.007327   0.000080  -0.000170   0.002547   0.040797   0.000422
    10  H    0.001816   0.000089   0.000062   0.000489  -0.001433  -0.000563
    11  O    0.000096  -0.000011  -0.000037   0.000623   0.000036  -0.000002
    12  H    0.000473   0.000001  -0.000011  -0.000038   0.000168   0.000001
    13  O   -0.002962   0.000444   0.000293   0.005206   0.000015  -0.000305
    14  Cu  -0.017055   0.012254   0.006907   0.032941   0.016185   0.023869
    15  Cl   0.010900   0.001126  -0.000261   0.004880  -0.001551  -0.065493
    16  C    0.038785   0.339692  -0.010154   0.404661   0.001690   0.016953
    17  C   -0.104263  -0.147184   0.004730   0.032127  -0.003153  -0.037454
    18  C    0.025624   0.003625   0.004807  -0.082196   0.003917   0.006764
    19  H    0.005530  -0.000039   0.000079  -0.001085  -0.004260   0.000404
    20  H    0.000463  -0.004975   0.000314   0.003544  -0.002088  -0.000134
    21  H   -0.004247   0.013638  -0.000962   0.000512   0.001100  -0.000235
    22  N    0.305758   0.005900   0.000945   0.016030  -0.041148  -0.039811
    23  H    0.003213  -0.006835   0.000938   0.002881   0.001814   0.000361
    24  H   -0.062901   0.001741  -0.001517   0.019724  -0.010922   0.060067
    25  H    0.374264   0.000165   0.000326  -0.005113   0.037522  -0.008875
    26  O    0.000165   8.098741   0.240627  -0.128486   0.000019   0.000335
    27  H    0.000326   0.240627   0.305854  -0.004395   0.000015   0.000275
    28  O   -0.005113  -0.128486  -0.004395   8.118874  -0.000369  -0.003872
    29  O    0.037522   0.000019   0.000015  -0.000369   8.251223   0.000393
    30  O   -0.008875   0.000335   0.000275  -0.003872   0.000393   8.286954
    31  H   -0.005055   0.000005   0.000000  -0.000061   0.276370  -0.000141
    32  H    0.003903   0.000043   0.000145  -0.001815  -0.000074   0.251053
    33  H    0.000242  -0.000143   0.000094   0.000319   0.000119   0.279175
    34  H   -0.003436  -0.000025   0.000004   0.000063   0.285911   0.000187
              31         32         33         34
     1  C   -0.001990   0.001008   0.000282  -0.001034
     2  C    0.004275   0.000008  -0.000442   0.002303
     3  C    0.000031  -0.000283   0.000014   0.000074
     4  H    0.000368   0.000013  -0.000003   0.000244
     5  H   -0.000124   0.000042  -0.000001  -0.000062
     6  H   -0.000010   0.000005  -0.000001   0.000016
     7  N    0.002640   0.000078   0.000796   0.003486
     8  H    0.000852  -0.000033  -0.000012  -0.001035
     9  H   -0.004138   0.000056   0.000047  -0.003090
    10  H   -0.000237   0.000181   0.000235   0.000151
    11  O   -0.000011   0.000028  -0.000001  -0.000023
    12  H   -0.000001   0.000034   0.000000   0.000005
    13  O    0.000023   0.000715  -0.000024  -0.000025
    14  Cu   0.003129  -0.004596  -0.004439  -0.001256
    15  Cl  -0.000469   0.069281   0.003149  -0.000037
    16  C   -0.001426   0.002217   0.004843   0.000810
    17  C    0.002078   0.001988  -0.009852   0.001061
    18  C   -0.000600  -0.002352   0.000364  -0.000354
    19  H    0.000528  -0.000255   0.000026  -0.000666
    20  H    0.000209   0.000259  -0.000058  -0.000010
    21  H    0.000023  -0.000072   0.000007  -0.000015
    22  N    0.002565  -0.006192   0.005705   0.002309
    23  H   -0.000106   0.002641  -0.002651   0.000059
    24  H    0.000945  -0.011448   0.001828   0.001321
    25  H   -0.005055   0.003903   0.000242  -0.003436
    26  O    0.000005   0.000043  -0.000143  -0.000025
    27  H    0.000000   0.000145   0.000094   0.000004
    28  O   -0.000061  -0.001815   0.000319   0.000063
    29  O    0.276370  -0.000074   0.000119   0.285911
    30  O   -0.000141   0.251053   0.279175   0.000187
    31  H    0.322630  -0.000030  -0.000019  -0.018027
    32  H   -0.000030   0.343108  -0.026431  -0.000004
    33  H   -0.000019  -0.026431   0.335966  -0.000016
    34  H   -0.018027  -0.000004  -0.000016   0.320860
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.044274   0.033328   0.003876   0.002078   0.001739  -0.004300
     2  C    0.033328  -0.019256  -0.005650  -0.001067  -0.001050   0.001453
     3  C    0.003876  -0.005650   0.001809  -0.000246  -0.000220   0.001742
     4  H    0.002078  -0.001067  -0.000246  -0.000239  -0.000191   0.000486
     5  H    0.001739  -0.001050  -0.000220  -0.000191  -0.000382   0.000410
     6  H   -0.004300   0.001453   0.001742   0.000486   0.000410   0.000044
     7  N   -0.021197   0.014834  -0.001288   0.000498   0.000909  -0.000693
     8  H    0.003152  -0.002682  -0.000085  -0.000262  -0.000149   0.000512
     9  H   -0.001851   0.002524  -0.000026   0.000192   0.000060  -0.000222
    10  H   -0.001787   0.001621  -0.000125   0.000191   0.000142  -0.000090
    11  O    0.002480  -0.005408   0.001183   0.000001  -0.000060   0.000295
    12  H    0.001894   0.000072  -0.001216  -0.000115  -0.000079   0.000099
    13  O    0.005143  -0.009929   0.001895   0.000072  -0.000061   0.000122
    14  Cu   0.020124  -0.014876   0.001242  -0.001011  -0.001069   0.000826
    15  Cl  -0.001492   0.001040  -0.000301   0.000068   0.000114  -0.000057
    16  C    0.005980  -0.005476  -0.000125  -0.000106  -0.000088   0.000089
    17  C   -0.002037   0.001076   0.000301   0.000095   0.000016  -0.000025
    18  C   -0.001321   0.001704  -0.000023   0.000014   0.000022  -0.000027
    19  H   -0.000048   0.000102  -0.000023   0.000000   0.000000  -0.000001
    20  H   -0.000486   0.000328   0.000066   0.000011   0.000006  -0.000013
    21  H   -0.000002   0.000007   0.000000   0.000001   0.000000   0.000000
    22  N    0.003254  -0.003128   0.000085  -0.000042  -0.000042   0.000056
    23  H   -0.000109   0.000076   0.000002   0.000002   0.000000   0.000000
    24  H    0.000018   0.000284  -0.000135   0.000015  -0.000004  -0.000002
    25  H    0.000770  -0.000473  -0.000020  -0.000068  -0.000033   0.000039
    26  O   -0.000098   0.000028  -0.000005   0.000000   0.000001   0.000000
    27  H    0.000074  -0.000081  -0.000003  -0.000001  -0.000001   0.000001
    28  O   -0.002507   0.002924  -0.000445   0.000019   0.000024  -0.000028
    29  O    0.000076   0.000081  -0.000034  -0.000018  -0.000011   0.000018
    30  O   -0.000070   0.000126  -0.000012   0.000004   0.000004  -0.000002
    31  H   -0.000018  -0.000083   0.000024   0.000005   0.000003  -0.000002
    32  H   -0.000088   0.000073  -0.000002   0.000005   0.000003  -0.000002
    33  H    0.000000  -0.000002   0.000001   0.000000   0.000000   0.000000
    34  H    0.000102  -0.000092  -0.000009  -0.000011  -0.000003   0.000007
               7          8          9         10         11         12
     1  C   -0.021197   0.003152  -0.001851  -0.001787   0.002480   0.001894
     2  C    0.014834  -0.002682   0.002524   0.001621  -0.005408   0.000072
     3  C   -0.001288  -0.000085  -0.000026  -0.000125   0.001183  -0.001216
     4  H    0.000498  -0.000262   0.000192   0.000191   0.000001  -0.000115
     5  H    0.000909  -0.000149   0.000060   0.000142  -0.000060  -0.000079
     6  H   -0.000693   0.000512  -0.000222  -0.000090   0.000295   0.000099
     7  N    0.116397   0.002021  -0.003452  -0.005590   0.000469   0.000209
     8  H    0.002021  -0.000707   0.000224   0.000207  -0.000023  -0.000186
     9  H   -0.003452   0.000224  -0.002572  -0.000001  -0.000091   0.000087
    10  H   -0.005590   0.000207  -0.000001  -0.003229   0.000099  -0.000047
    11  O    0.000469  -0.000023  -0.000091   0.000099   0.002537  -0.000902
    12  H    0.000209  -0.000186   0.000087  -0.000047  -0.000902   0.000711
    13  O   -0.016178   0.000038  -0.000650   0.000234   0.000314  -0.000205
    14  Cu   0.018478  -0.002329   0.000540   0.006128  -0.001169   0.000419
    15  Cl  -0.004937   0.000157   0.000068  -0.000463  -0.000013  -0.000014
    16  C    0.005215  -0.000473   0.000910   0.000218  -0.000106  -0.000030
    17  C   -0.008417   0.000373  -0.000644  -0.000089   0.000081  -0.000030
    18  C    0.001602  -0.000019  -0.000158   0.000005  -0.000002   0.000037
    19  H    0.000072   0.000009   0.000029  -0.000013  -0.000003   0.000002
    20  H   -0.000264   0.000043  -0.000115   0.000034   0.000028   0.000002
    21  H   -0.000011   0.000005  -0.000009  -0.000005   0.000000   0.000000
    22  N   -0.022998   0.000241   0.000281   0.000194  -0.000031  -0.000052
    23  H    0.000011   0.000007  -0.000060   0.000006   0.000001  -0.000001
    24  H    0.000010   0.000050   0.000001  -0.000194  -0.000016   0.000005
    25  H    0.002193  -0.000183   0.000277   0.000111  -0.000005  -0.000008
    26  O    0.000039  -0.000001   0.000017  -0.000013  -0.000001   0.000001
    27  H    0.000101  -0.000008   0.000012   0.000000  -0.000003  -0.000001
    28  O    0.003716   0.000103   0.000263  -0.000475  -0.000132   0.000043
    29  O    0.000382  -0.000035   0.000188  -0.000040  -0.000001  -0.000004
    30  O   -0.000511   0.000011  -0.000030   0.000003   0.000000   0.000001
    31  H    0.000039   0.000006  -0.000033   0.000004   0.000001  -0.000001
    32  H   -0.000031   0.000004  -0.000023  -0.000034   0.000000   0.000000
    33  H   -0.000012   0.000000  -0.000002   0.000006   0.000000   0.000000
    34  H    0.000020  -0.000013   0.000023   0.000013   0.000000  -0.000002
              13         14         15         16         17         18
     1  C    0.005143   0.020124  -0.001492   0.005980  -0.002037  -0.001321
     2  C   -0.009929  -0.014876   0.001040  -0.005476   0.001076   0.001704
     3  C    0.001895   0.001242  -0.000301  -0.000125   0.000301  -0.000023
     4  H    0.000072  -0.001011   0.000068  -0.000106   0.000095   0.000014
     5  H   -0.000061  -0.001069   0.000114  -0.000088   0.000016   0.000022
     6  H    0.000122   0.000826  -0.000057   0.000089  -0.000025  -0.000027
     7  N   -0.016178   0.018478  -0.004937   0.005215  -0.008417   0.001602
     8  H    0.000038  -0.002329   0.000157  -0.000473   0.000373  -0.000019
     9  H   -0.000650   0.000540   0.000068   0.000910  -0.000644  -0.000158
    10  H    0.000234   0.006128  -0.000463   0.000218  -0.000089   0.000005
    11  O    0.000314  -0.001169  -0.000013  -0.000106   0.000081  -0.000002
    12  H   -0.000205   0.000419  -0.000014  -0.000030  -0.000030   0.000037
    13  O    0.069858  -0.014298  -0.000195  -0.000284   0.001727  -0.000358
    14  Cu  -0.014298   0.757733   0.016554   0.018508   0.001316  -0.009736
    15  Cl  -0.000195   0.016554  -0.007069  -0.001528  -0.000127   0.000597
    16  C   -0.000284   0.018508  -0.001528  -0.042920   0.025433   0.006251
    17  C    0.001727   0.001316  -0.000127   0.025433  -0.010649   0.003175
    18  C   -0.000358  -0.009736   0.000597   0.006251   0.003175  -0.011273
    19  H   -0.000067   0.000292  -0.000004   0.000086  -0.001416   0.000691
    20  H    0.000267  -0.001895   0.000112   0.002710   0.000031  -0.001614
    21  H   -0.000017   0.000255  -0.000010   0.000236  -0.001583   0.001135
    22  N    0.004534   0.014546  -0.003733  -0.014037  -0.001530   0.004706
    23  H   -0.000019  -0.001569   0.000110   0.003603   0.000932  -0.001720
    24  H   -0.000510   0.006351  -0.000584  -0.000983  -0.002664   0.001752
    25  H    0.000065  -0.001789   0.000249  -0.002195   0.002682  -0.000250
    26  O   -0.000196  -0.001710   0.000051   0.000657  -0.004131   0.001344
    27  H   -0.000057  -0.000009   0.000011  -0.000949   0.000288   0.000253
    28  O   -0.011906  -0.016562  -0.000774   0.005968  -0.020503   0.005371
    29  O   -0.000029  -0.000648   0.000024   0.000188   0.000054  -0.000116
    30  O    0.000035   0.000552  -0.000103   0.000188   0.000136  -0.000151
    31  H    0.000005  -0.000075   0.000002   0.000069  -0.000153   0.000028
    32  H   -0.000021   0.000137   0.000060   0.000311  -0.000145  -0.000071
    33  H    0.000013  -0.000203   0.000030   0.000046   0.000083  -0.000044
    34  H    0.000009   0.000049  -0.000005  -0.000103   0.000132   0.000018
              19         20         21         22         23         24
     1  C   -0.000048  -0.000486  -0.000002   0.003254  -0.000109   0.000018
     2  C    0.000102   0.000328   0.000007  -0.003128   0.000076   0.000284
     3  C   -0.000023   0.000066   0.000000   0.000085   0.000002  -0.000135
     4  H    0.000000   0.000011   0.000001  -0.000042   0.000002   0.000015
     5  H    0.000000   0.000006   0.000000  -0.000042   0.000000  -0.000004
     6  H   -0.000001  -0.000013   0.000000   0.000056   0.000000  -0.000002
     7  N    0.000072  -0.000264  -0.000011  -0.022998   0.000011   0.000010
     8  H    0.000009   0.000043   0.000005   0.000241   0.000007   0.000050
     9  H    0.000029  -0.000115  -0.000009   0.000281  -0.000060   0.000001
    10  H   -0.000013   0.000034  -0.000005   0.000194   0.000006  -0.000194
    11  O   -0.000003   0.000028   0.000000  -0.000031   0.000001  -0.000016
    12  H    0.000002   0.000002   0.000000  -0.000052  -0.000001   0.000005
    13  O   -0.000067   0.000267  -0.000017   0.004534  -0.000019  -0.000510
    14  Cu   0.000292  -0.001895   0.000255   0.014546  -0.001569   0.006351
    15  Cl  -0.000004   0.000112  -0.000010  -0.003733   0.000110  -0.000584
    16  C    0.000086   0.002710   0.000236  -0.014037   0.003603  -0.000983
    17  C   -0.001416   0.000031  -0.001583  -0.001530   0.000932  -0.002664
    18  C    0.000691  -0.001614   0.001135   0.004706  -0.001720   0.001752
    19  H    0.000010  -0.000058   0.000079   0.000175  -0.000152   0.000004
    20  H   -0.000058  -0.000491   0.000001   0.001683  -0.000180   0.000132
    21  H    0.000079   0.000001   0.000099   0.000216  -0.000104  -0.000059
    22  N    0.000175   0.001683   0.000216   0.121258  -0.000636  -0.004233
    23  H   -0.000152  -0.000180  -0.000104  -0.000636   0.001758   0.000015
    24  H    0.000004   0.000132  -0.000059  -0.004233   0.000015  -0.003620
    25  H    0.000054   0.000115   0.000018  -0.003399   0.000204   0.000846
    26  O    0.000080  -0.000130  -0.000028   0.000456  -0.000353   0.000130
    27  H    0.000009   0.000025   0.000018  -0.000101   0.000040   0.000017
    28  O    0.000247  -0.000483  -0.000146  -0.015434  -0.000732   0.000194
    29  O   -0.000009  -0.000022  -0.000004   0.000605  -0.000030  -0.000025
    30  O   -0.000018   0.000001   0.000000   0.000036   0.000051   0.000388
    31  H    0.000003  -0.000014  -0.000002   0.000184  -0.000012  -0.000004
    32  H   -0.000001  -0.000003  -0.000005   0.000100  -0.000020  -0.000054
    33  H    0.000000  -0.000003   0.000004   0.000033  -0.000003   0.000049
    34  H   -0.000012   0.000027   0.000003  -0.000168   0.000013  -0.000010
              25         26         27         28         29         30
     1  C    0.000770  -0.000098   0.000074  -0.002507   0.000076  -0.000070
     2  C   -0.000473   0.000028  -0.000081   0.002924   0.000081   0.000126
     3  C   -0.000020  -0.000005  -0.000003  -0.000445  -0.000034  -0.000012
     4  H   -0.000068   0.000000  -0.000001   0.000019  -0.000018   0.000004
     5  H   -0.000033   0.000001  -0.000001   0.000024  -0.000011   0.000004
     6  H    0.000039   0.000000   0.000001  -0.000028   0.000018  -0.000002
     7  N    0.002193   0.000039   0.000101   0.003716   0.000382  -0.000511
     8  H   -0.000183  -0.000001  -0.000008   0.000103  -0.000035   0.000011
     9  H    0.000277   0.000017   0.000012   0.000263   0.000188  -0.000030
    10  H    0.000111  -0.000013   0.000000  -0.000475  -0.000040   0.000003
    11  O   -0.000005  -0.000001  -0.000003  -0.000132  -0.000001   0.000000
    12  H   -0.000008   0.000001  -0.000001   0.000043  -0.000004   0.000001
    13  O    0.000065  -0.000196  -0.000057  -0.011906  -0.000029   0.000035
    14  Cu  -0.001789  -0.001710  -0.000009  -0.016562  -0.000648   0.000552
    15  Cl   0.000249   0.000051   0.000011  -0.000774   0.000024  -0.000103
    16  C   -0.002195   0.000657  -0.000949   0.005968   0.000188   0.000188
    17  C    0.002682  -0.004131   0.000288  -0.020503   0.000054   0.000136
    18  C   -0.000250   0.001344   0.000253   0.005371  -0.000116  -0.000151
    19  H    0.000054   0.000080   0.000009   0.000247  -0.000009  -0.000018
    20  H    0.000115  -0.000130   0.000025  -0.000483  -0.000022   0.000001
    21  H    0.000018  -0.000028   0.000018  -0.000146  -0.000004   0.000000
    22  N   -0.003399   0.000456  -0.000101  -0.015434   0.000605   0.000036
    23  H    0.000204  -0.000353   0.000040  -0.000732  -0.000030   0.000051
    24  H    0.000846   0.000130   0.000017   0.000194  -0.000025   0.000388
    25  H   -0.003525   0.000043  -0.000028   0.000749   0.000168   0.000045
    26  O    0.000043   0.002652   0.000331   0.001387  -0.000002  -0.000002
    27  H   -0.000028   0.000331  -0.000247   0.000263   0.000000   0.000003
    28  O    0.000749   0.001387   0.000263   0.082378  -0.000033  -0.000118
    29  O    0.000168  -0.000002   0.000000  -0.000033  -0.000705   0.000010
    30  O    0.000045  -0.000002   0.000003  -0.000118   0.000010  -0.000770
    31  H    0.000036  -0.000001   0.000000  -0.000018   0.000078   0.000004
    32  H    0.000024  -0.000006   0.000006  -0.000100  -0.000007   0.000077
    33  H   -0.000020  -0.000005  -0.000001  -0.000006   0.000000   0.000034
    34  H   -0.000023   0.000000  -0.000001   0.000000   0.000042   0.000001
              31         32         33         34
     1  C   -0.000018  -0.000088   0.000000   0.000102
     2  C   -0.000083   0.000073  -0.000002  -0.000092
     3  C    0.000024  -0.000002   0.000001  -0.000009
     4  H    0.000005   0.000005   0.000000  -0.000011
     5  H    0.000003   0.000003   0.000000  -0.000003
     6  H   -0.000002  -0.000002   0.000000   0.000007
     7  N    0.000039  -0.000031  -0.000012   0.000020
     8  H    0.000006   0.000004   0.000000  -0.000013
     9  H   -0.000033  -0.000023  -0.000002   0.000023
    10  H    0.000004  -0.000034   0.000006   0.000013
    11  O    0.000001   0.000000   0.000000   0.000000
    12  H   -0.000001   0.000000   0.000000  -0.000002
    13  O    0.000005  -0.000021   0.000013   0.000009
    14  Cu  -0.000075   0.000137  -0.000203   0.000049
    15  Cl   0.000002   0.000060   0.000030  -0.000005
    16  C    0.000069   0.000311   0.000046  -0.000103
    17  C   -0.000153  -0.000145   0.000083   0.000132
    18  C    0.000028  -0.000071  -0.000044   0.000018
    19  H    0.000003  -0.000001   0.000000  -0.000012
    20  H   -0.000014  -0.000003  -0.000003   0.000027
    21  H   -0.000002  -0.000005   0.000004   0.000003
    22  N    0.000184   0.000100   0.000033  -0.000168
    23  H   -0.000012  -0.000020  -0.000003   0.000013
    24  H   -0.000004  -0.000054   0.000049  -0.000010
    25  H    0.000036   0.000024  -0.000020  -0.000023
    26  O   -0.000001  -0.000006  -0.000005   0.000000
    27  H    0.000000   0.000006  -0.000001  -0.000001
    28  O   -0.000018  -0.000100  -0.000006   0.000000
    29  O    0.000078  -0.000007   0.000000   0.000042
    30  O    0.000004   0.000077   0.000034   0.000001
    31  H   -0.000088  -0.000003   0.000001   0.000006
    32  H   -0.000003  -0.000055   0.000011   0.000002
    33  H    0.000001   0.000011  -0.000028   0.000000
    34  H    0.000006   0.000002   0.000000  -0.000027
 Mulliken charges and spin densities:
               1          2
     1  C    0.580689   0.002400
     2  C    0.021255  -0.007574
     3  C   -0.531220   0.002233
     4  H    0.193300   0.000379
     5  H    0.197827   0.000011
     6  H    0.137402   0.000734
     7  N   -0.569801   0.081638
     8  H    0.240816   0.000010
     9  H    0.442046  -0.004244
    10  H    0.411554  -0.002979
    11  O   -0.391132  -0.000476
    12  H    0.439090   0.000690
    13  O   -0.430003   0.029350
    14  Cu   0.215327   0.795103
    15  Cl  -0.685207  -0.002164
    16  C    0.728075   0.007262
    17  C   -0.148360  -0.016211
    18  C   -0.513882   0.001822
    19  H    0.182578   0.000118
    20  H    0.187628  -0.000146
    21  H    0.175645   0.000095
    22  N   -0.618498   0.083079
    23  H    0.218150   0.001130
    24  H    0.455906  -0.002835
    25  H    0.391833  -0.003330
    26  O   -0.432060   0.000532
    27  H    0.450651  -0.000038
    28  O   -0.398595   0.033247
    29  O   -0.794954   0.000142
    30  O   -0.769745  -0.000076
    31  H    0.415774  -0.000010
    32  H    0.376778   0.000140
    33  H    0.410882  -0.000020
    34  H    0.410251  -0.000011
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.580689   0.002400
     2  C    0.262071  -0.007564
     3  C   -0.002692   0.003356
     7  N    0.283799   0.074415
    11  O    0.047958   0.000213
    13  O   -0.430003   0.029350
    14  Cu   0.215327   0.795103
    15  Cl  -0.685207  -0.002164
    16  C    0.728075   0.007262
    17  C    0.069790  -0.015082
    18  C    0.031969   0.001890
    22  N    0.229241   0.076914
    26  O    0.018591   0.000494
    28  O   -0.398595   0.033247
    29  O    0.031072   0.000121
    30  O    0.017915   0.000044
 APT charges:
               1
     1  C    1.591119
     2  C    0.275283
     3  C    0.017161
     4  H    0.027447
     5  H    0.014096
     6  H   -0.002337
     7  N   -0.760905
     8  H    0.030030
     9  H    0.371232
    10  H    0.254649
    11  O   -0.978661
    12  H    0.456397
    13  O   -1.201279
    14  Cu   1.894977
    15  Cl  -1.030747
    16  C    1.581942
    17  C    0.279280
    18  C    0.050617
    19  H    0.012195
    20  H    0.008047
    21  H    0.028326
    22  N   -0.844729
    23  H    0.005483
    24  H    0.398285
    25  H    0.341668
    26  O   -0.969384
    27  H    0.435198
    28  O   -1.188144
    29  O   -0.798745
    30  O   -0.885070
    31  H    0.365109
    32  H    0.507653
    33  H    0.350774
    34  H    0.363031
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.591119
     2  C    0.305313
     3  C    0.056368
     7  N   -0.135025
    11  O   -0.522263
    13  O   -1.201279
    14  Cu   1.894977
    15  Cl  -1.030747
    16  C    1.581942
    17  C    0.284763
    18  C    0.099185
    22  N   -0.104775
    26  O   -0.534186
    28  O   -1.188144
    29  O   -0.070605
    30  O   -0.026642
 Electronic spatial extent (au):  <R**2>=           5077.4367
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.1888    Y=             15.7469    Z=             -2.8664  Tot=             16.1546
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -44.0854   YY=            -94.7004   ZZ=           -103.1360
   XY=            -15.7176   XZ=             -4.5277   YZ=             13.1001
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             36.5552   YY=            -14.0598   ZZ=            -22.4954
   XY=            -15.7176   XZ=             -4.5277   YZ=             13.1001
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -94.3541  YYY=            156.2847  ZZZ=            -30.7127  XYY=             23.4023
  XXY=             14.4234  XXZ=            -27.3388  XZZ=             23.4939  YZZ=             26.8815
  YYZ=             10.7848  XYZ=              5.8894
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2431.9299 YYYY=          -1117.8474 ZZZZ=          -1373.0464 XXXY=           -181.4300
 XXXZ=            181.8603 YYYX=            -65.8610 YYYZ=            233.7107 ZZZX=            -84.5407
 ZZZY=            128.1787 XXYY=           -721.6337 XXZZ=           -622.8948 YYZZ=           -377.4143
 XXYZ=            -19.2841 YYXZ=            -11.6804 ZZXY=           -117.9525
 N-N= 1.938715799457D+03 E-N=-1.074442028994D+04  KE= 2.890799609450D+03
  Exact polarizability: 195.997   0.123 168.042  -2.189   2.160 163.308
 Approx polarizability: 165.176  -0.166 148.719   0.191   1.676 145.063
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00215      -2.42248      -0.86440      -0.80805
     2  C(13)             -0.00230      -2.58753      -0.92330      -0.86311
     3  C(13)              0.00146       1.64681       0.58762       0.54932
     4  H(1)               0.00017       0.77459       0.27639       0.25837
     5  H(1)              -0.00004      -0.17756      -0.06336      -0.05923
     6  H(1)               0.00048       2.13166       0.76063       0.71104
     7  N(14)              0.07363      23.78948       8.48868       7.93532
     8  H(1)              -0.00004      -0.18242      -0.06509      -0.06085
     9  H(1)              -0.00151      -6.75043      -2.40872      -2.25170
    10  H(1)              -0.00157      -7.02187      -2.50558      -2.34224
    11  O(17)              0.00358      -2.17053      -0.77450      -0.72401
    12  H(1)               0.00037       1.66244       0.59320       0.55453
    13  O(17)              0.04939     -29.94040     -10.68348      -9.98704
    14  Cu(63)            -0.00843     -10.00135      -3.56873      -3.33609
    15  Cl(35)            -0.00256      -1.12085      -0.39995      -0.37388
    16  C(13)             -0.00243      -2.73315      -0.97526      -0.91168
    17  C(13)             -0.00225      -2.52875      -0.90232      -0.84350
    18  C(13)             -0.00008      -0.09541      -0.03405      -0.03183
    19  H(1)               0.00004       0.19456       0.06943       0.06490
    20  H(1)              -0.00002      -0.11159      -0.03982      -0.03722
    21  H(1)               0.00009       0.41390       0.14769       0.13806
    22  N(14)              0.06936      22.41023       7.99653       7.47525
    23  H(1)               0.00077       3.43626       1.22614       1.14621
    24  H(1)              -0.00149      -6.65520      -2.37474      -2.21994
    25  H(1)              -0.00145      -6.47071      -2.30891      -2.15840
    26  O(17)             -0.00002       0.01179       0.00421       0.00393
    27  H(1)               0.00000      -0.01259      -0.00449      -0.00420
    28  O(17)              0.05452     -33.05280     -11.79406     -11.02523
    29  O(17)             -0.00067       0.40432       0.14427       0.13487
    30  O(17)             -0.00028       0.17010       0.06070       0.05674
    31  H(1)              -0.00001      -0.02341      -0.00835      -0.00781
    32  H(1)               0.00000       0.01914       0.00683       0.00638
    33  H(1)               0.00000      -0.00521      -0.00186      -0.00174
    34  H(1)               0.00000      -0.01468      -0.00524      -0.00490
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009983     -0.007299     -0.002683
     2   Atom        0.009172     -0.004864     -0.004308
     3   Atom        0.006176     -0.002924     -0.003252
     4   Atom        0.002188     -0.001061     -0.001127
     5   Atom        0.003344     -0.001757     -0.001587
     6   Atom        0.002267     -0.001161     -0.001106
     7   Atom        0.065240     -0.030036     -0.035204
     8   Atom        0.002359      0.000142     -0.002501
     9   Atom       -0.003867      0.011992     -0.008125
    10   Atom        0.000617     -0.008907      0.008289
    11   Atom        0.007928     -0.005292     -0.002636
    12   Atom        0.002245     -0.001454     -0.000791
    13   Atom        0.029348     -0.063113      0.033765
    14   Atom        2.108167     -1.203924     -0.904243
    15   Atom       -0.003695      0.003541      0.000154
    16   Atom        0.009178     -0.005742     -0.003435
    17   Atom        0.007876     -0.004100     -0.003776
    18   Atom        0.000480      0.000567     -0.001048
    19   Atom        0.000129      0.001571     -0.001700
    20   Atom       -0.001443      0.002100     -0.000658
    21   Atom        0.000787     -0.000214     -0.000573
    22   Atom        0.067932     -0.012037     -0.055895
    23   Atom        0.005384     -0.002799     -0.002585
    24   Atom        0.003092     -0.008422      0.005330
    25   Atom       -0.003349      0.013828     -0.010478
    26   Atom        0.012247     -0.006638     -0.005609
    27   Atom        0.001411     -0.001702      0.000292
    28   Atom        0.019490     -0.064378      0.044888
    29   Atom       -0.001951      0.003559     -0.001608
    30   Atom        0.000361     -0.002271      0.001910
    31   Atom       -0.001443      0.001873     -0.000431
    32   Atom       -0.001107     -0.002062      0.003169
    33   Atom        0.000553     -0.001252      0.000699
    34   Atom       -0.001555      0.003188     -0.001633
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.004910      0.005895      0.007181
     2   Atom       -0.004102      0.003980      0.001806
     3   Atom       -0.000377     -0.001107      0.000421
     4   Atom       -0.001775     -0.001487      0.000886
     5   Atom        0.000317     -0.001530     -0.000127
     6   Atom       -0.000864      0.000196     -0.000087
     7   Atom       -0.090999     -0.087862      0.053206
     8   Atom       -0.005244      0.002235     -0.001834
     9   Atom       -0.005319     -0.004898      0.012518
    10   Atom       -0.003371     -0.016165     -0.002238
    11   Atom       -0.001546      0.004065      0.002307
    12   Atom       -0.000282      0.001573      0.000063
    13   Atom        0.043157      0.108632      0.032685
    14   Atom        0.005876     -0.433502      3.154125
    15   Atom       -0.002392      0.002263     -0.009699
    16   Atom        0.005506     -0.007414      0.007140
    17   Atom        0.004489     -0.005385      0.001270
    18   Atom        0.003514     -0.001995     -0.001856
    19   Atom        0.002662     -0.000558     -0.000789
    20   Atom        0.003069     -0.001974     -0.003589
    21   Atom        0.001750     -0.001462     -0.001106
    22   Atom        0.103592      0.065260      0.045066
    23   Atom        0.001960     -0.000074      0.000345
    24   Atom        0.004719      0.015579     -0.000607
    25   Atom        0.005899      0.003505      0.010259
    26   Atom        0.004942     -0.007000      0.002211
    27   Atom       -0.001101     -0.003004      0.001313
    28   Atom       -0.051845     -0.114031      0.045513
    29   Atom       -0.000154     -0.000070      0.002463
    30   Atom       -0.000663      0.003432     -0.000532
    31   Atom        0.000000     -0.000021      0.002143
    32   Atom       -0.001700      0.003823     -0.002957
    33   Atom       -0.000702      0.002179     -0.000768
    34   Atom       -0.000184     -0.000057      0.000934
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0148    -1.984    -0.708    -0.662  0.2897  0.7546 -0.5888
     1 C(13)  Bbb     0.0022     0.302     0.108     0.101 -0.1603  0.6447  0.7474
              Bcc     0.0125     1.683     0.600     0.561  0.9436 -0.1221  0.3078
 
              Baa    -0.0083    -1.111    -0.396    -0.371  0.3110  0.7083 -0.6337
     2 C(13)  Bbb    -0.0028    -0.371    -0.132    -0.124 -0.0167  0.6707  0.7415
              Bcc     0.0110     1.482     0.529     0.494  0.9503 -0.2200  0.2205
 
              Baa    -0.0036    -0.482    -0.172    -0.161  0.0787 -0.4976  0.8638
     3 C(13)  Bbb    -0.0027    -0.366    -0.131    -0.122  0.0976  0.8662  0.4901
              Bcc     0.0063     0.849     0.303     0.283  0.9921 -0.0457 -0.1167
 
              Baa    -0.0020    -1.068    -0.381    -0.356  0.1284  0.7974 -0.5896
     4 H(1)   Bbb    -0.0016    -0.851    -0.303    -0.284  0.5034  0.4598  0.7315
              Bcc     0.0036     1.918     0.685     0.640  0.8545 -0.3908 -0.3424
 
              Baa    -0.0020    -1.082    -0.386    -0.361  0.2638  0.1370  0.9548
     5 H(1)   Bbb    -0.0018    -0.946    -0.337    -0.315 -0.0958  0.9887 -0.1154
              Bcc     0.0038     2.028     0.724     0.676  0.9598  0.0610 -0.2740
 
              Baa    -0.0014    -0.733    -0.261    -0.244  0.2206  0.9635  0.1516
     6 H(1)   Bbb    -0.0011    -0.593    -0.212    -0.198 -0.0917 -0.1343  0.9867
              Bcc     0.0025     1.326     0.473     0.442  0.9710 -0.2316  0.0587
 
              Baa    -0.0863    -3.327    -1.187    -1.110  0.3711 -0.2465  0.8953
     7 N(14)  Bbb    -0.0851    -3.283    -1.171    -1.095  0.5249  0.8510  0.0167
              Bcc     0.1714     6.610     2.359     2.205  0.7660 -0.4637 -0.4452
 
              Baa    -0.0041    -2.193    -0.782    -0.731  0.6254  0.7800  0.0201
     8 H(1)   Bbb    -0.0033    -1.782    -0.636    -0.595 -0.2298  0.1595  0.9601
              Bcc     0.0074     3.975     1.418     1.326  0.7457 -0.6051  0.2790
 
              Baa    -0.0146    -7.795    -2.781    -2.600  0.2223 -0.3784  0.8986
     9 H(1)   Bbb    -0.0054    -2.879    -1.027    -0.960  0.9340  0.3469 -0.0850
              Bcc     0.0200    10.674     3.809     3.560 -0.2796  0.8582  0.4306
 
              Baa    -0.0149    -7.941    -2.833    -2.649  0.6534  0.5595  0.5099
    10 H(1)   Bbb    -0.0062    -3.302    -1.178    -1.101 -0.4326  0.8288 -0.3549
              Bcc     0.0211    11.243     4.012     3.750 -0.6212  0.0113  0.7836
 
              Baa    -0.0074     0.538     0.192     0.179  0.2309  0.7857 -0.5738
    11 O(17)  Bbb    -0.0019     0.139     0.049     0.046 -0.2159  0.6165  0.7572
              Bcc     0.0093    -0.676    -0.241    -0.226  0.9487 -0.0510  0.3120
 
              Baa    -0.0016    -0.870    -0.310    -0.290  0.3073  0.7139 -0.6292
    12 H(1)   Bbb    -0.0013    -0.691    -0.247    -0.230 -0.2435  0.6981  0.6733
              Bcc     0.0029     1.561     0.557     0.521  0.9199 -0.0536  0.3884
 
              Baa    -0.0845     6.111     2.181     2.039 -0.6292  0.6708  0.3927
    13 O(17)  Bbb    -0.0690     4.993     1.782     1.666  0.3668  0.7017 -0.6108
              Bcc     0.1535   -11.105    -3.962    -3.704  0.6853  0.2403  0.6875
 
              Baa    -4.2263  -598.372  -213.514  -199.595 -0.0480  0.7212 -0.6910
    14 Cu(63) Bbb     1.8037   255.372    91.123    85.183  0.6952  0.5208  0.4953
              Bcc     2.4226   342.999   122.391   114.412  0.7172 -0.4567 -0.5264
 
              Baa    -0.0080    -0.419    -0.150    -0.140 -0.0513  0.6360  0.7700
    15 Cl(35) Bbb    -0.0044    -0.228    -0.081    -0.076  0.9783  0.1868 -0.0892
              Bcc     0.0124     0.647     0.231     0.216 -0.2005  0.7487 -0.6318
 
              Baa    -0.0152    -2.037    -0.727    -0.679 -0.3493  0.6864 -0.6378
    16 C(13)  Bbb     0.0023     0.309     0.110     0.103  0.1616  0.7147  0.6806
              Bcc     0.0129     1.728     0.617     0.576  0.9230  0.1347 -0.3606
 
              Baa    -0.0082    -1.105    -0.394    -0.369  0.3982 -0.6354  0.6616
    17 C(13)  Bbb    -0.0027    -0.362    -0.129    -0.121  0.0361  0.7316  0.6808
              Bcc     0.0109     1.467     0.523     0.489  0.9166  0.2472 -0.3142
 
              Baa    -0.0030    -0.403    -0.144    -0.135  0.7391 -0.6617  0.1259
    18 C(13)  Bbb    -0.0022    -0.297    -0.106    -0.099  0.1820  0.3762  0.9085
              Bcc     0.0052     0.701     0.250     0.234  0.6485  0.6486 -0.3984
 
              Baa    -0.0019    -1.030    -0.367    -0.343  0.6273 -0.5912 -0.5069
    19 H(1)   Bbb    -0.0018    -0.986    -0.352    -0.329  0.4994 -0.1940  0.8443
              Bcc     0.0038     2.016     0.719     0.672  0.5976  0.7828 -0.1736
 
              Baa    -0.0032    -1.732    -0.618    -0.578  0.7003 -0.6288 -0.3379
    20 H(1)   Bbb    -0.0030    -1.623    -0.579    -0.541  0.5723  0.2115  0.7923
              Bcc     0.0063     3.355     1.197     1.119  0.4268  0.7482 -0.5080
 
              Baa    -0.0015    -0.818    -0.292    -0.273 -0.5669  0.8197  0.0813
    21 H(1)   Bbb    -0.0015    -0.802    -0.286    -0.268  0.4148  0.1988  0.8880
              Bcc     0.0030     1.621     0.578     0.541  0.7117  0.5371 -0.4527
 
              Baa    -0.0841    -3.245    -1.158    -1.082 -0.1459 -0.3651  0.9195
    22 N(14)  Bbb    -0.0830    -3.203    -1.143    -1.068 -0.6126  0.7631  0.2058
              Bcc     0.1672     6.448     2.301     2.151  0.7768  0.5332  0.3350
 
              Baa    -0.0034    -1.813    -0.647    -0.605 -0.2031  0.8947 -0.3978
    23 H(1)   Bbb    -0.0024    -1.297    -0.463    -0.433 -0.0886  0.3878  0.9175
              Bcc     0.0058     3.110     1.110     1.037  0.9751  0.2216  0.0005
 
              Baa    -0.0141    -7.541    -2.691    -2.516  0.6296 -0.5755 -0.5219
    24 H(1)   Bbb    -0.0060    -3.185    -1.136    -1.062  0.3632  0.8119 -0.4571
              Bcc     0.0201    10.726     3.827     3.578  0.6868  0.0983  0.7202
 
              Baa    -0.0144    -7.681    -2.741    -2.562 -0.1304 -0.3145  0.9403
    25 H(1)   Bbb    -0.0052    -2.759    -0.985    -0.920  0.9503 -0.3102  0.0280
              Bcc     0.0196    10.441     3.725     3.483  0.2828  0.8971  0.3393
 
              Baa    -0.0114     0.822     0.293     0.274  0.3369 -0.6652  0.6664
    26 O(17)  Bbb    -0.0040     0.292     0.104     0.097  0.0748  0.7244  0.6853
              Bcc     0.0154    -1.114    -0.397    -0.372  0.9386  0.1810 -0.2938
 
              Baa    -0.0025    -1.325    -0.473    -0.442  0.3304 -0.6633  0.6715
    27 H(1)   Bbb    -0.0019    -1.009    -0.360    -0.337  0.5946  0.6988  0.3977
              Bcc     0.0044     2.334     0.833     0.779  0.7330 -0.2679 -0.6253
 
              Baa    -0.0916     6.629     2.365     2.211  0.6301  0.7221  0.2856
    28 O(17)  Bbb    -0.0756     5.470     1.952     1.824  0.4304 -0.6308  0.6456
              Bcc     0.1672   -12.099    -4.317    -4.036 -0.6464  0.2839  0.7082
 
              Baa    -0.0026     0.188     0.067     0.063  0.0118 -0.3713  0.9284
    29 O(17)  Bbb    -0.0020     0.141     0.050     0.047  0.9996  0.0285 -0.0013
              Bcc     0.0045    -0.329    -0.117    -0.110 -0.0260  0.9281  0.3715
 
              Baa    -0.0026     0.185     0.066     0.062  0.6120  0.6892 -0.3878
    30 O(17)  Bbb    -0.0022     0.159     0.057     0.053 -0.4878  0.7150  0.5009
              Bcc     0.0048    -0.344    -0.123    -0.115  0.6225 -0.1174  0.7738
 
              Baa    -0.0017    -0.914    -0.326    -0.305  0.0667 -0.5118  0.8565
    31 H(1)   Bbb    -0.0014    -0.769    -0.274    -0.257  0.9978  0.0363 -0.0560
              Bcc     0.0032     1.683     0.601     0.561 -0.0025  0.8583  0.5131
 
              Baa    -0.0034    -1.814    -0.647    -0.605 -0.2530  0.8186  0.5157
    32 H(1)   Bbb    -0.0033    -1.779    -0.635    -0.593  0.8452  0.4464 -0.2939
              Bcc     0.0067     3.593     1.282     1.198  0.4708 -0.3616  0.8048
 
              Baa    -0.0016    -0.836    -0.298    -0.279 -0.5930  0.3922  0.7032
    33 H(1)   Bbb    -0.0015    -0.795    -0.284    -0.265  0.4395  0.8894 -0.1255
              Bcc     0.0031     1.631     0.582     0.544  0.6747 -0.2347  0.6998
 
              Baa    -0.0018    -0.966    -0.345    -0.322  0.0905 -0.1798  0.9795
    34 H(1)   Bbb    -0.0016    -0.833    -0.297    -0.278  0.9951  0.0547 -0.0819
              Bcc     0.0034     1.798     0.642     0.600 -0.0389  0.9822  0.1838
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Jun  7 17:14:46 2021, MaxMem=  4294967296 cpu:        22.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Mon Jun  7 17:15:08 2021, MaxMem=  4294967296 cpu:       332.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jun  7 17:15:09 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jun  7 17:20:36 2021, MaxMem=  4294967296 cpu:      5146.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.61153474D-01 6.19530609D+00-1.12771926D+00
 Polarizability= 1.95997376D+02 1.23118330D-01 1.68041985D+02
                -2.18915531D+00 2.16008311D+00 1.63307840D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000060825   -0.000115557   -0.000061224
      2        6          -0.000119525   -0.000090476   -0.000013588
      3        6           0.000083472    0.000084494    0.000032412
      4        1           0.000045986    0.000016431   -0.000019881
      5        1           0.000031646    0.000012729   -0.000041771
      6        1          -0.000035094   -0.000145598   -0.000091677
      7        7           0.000092926    0.000095001    0.000077016
      8        1          -0.000024979   -0.000011730    0.000015179
      9        1           0.000037881    0.000045768   -0.000055039
     10        1          -0.000055598    0.000037059   -0.000016471
     11        8          -0.000088457    0.000036636    0.000003737
     12        1           0.000162554    0.000060237    0.000034774
     13        8           0.000013581   -0.000005099    0.000076343
     14       29          -0.000137947    0.000224261    0.000026662
     15       17           0.000024882   -0.000027040    0.000005108
     16        6          -0.000052475    0.000113216   -0.000019297
     17        6           0.000066685   -0.000130235    0.000014766
     18        6          -0.000000684    0.000042941   -0.000037767
     19        1          -0.000026118   -0.000059528   -0.000018059
     20        1           0.000102619   -0.000150163    0.000024287
     21        1           0.000014151   -0.000004602   -0.000007669
     22        7          -0.000191260    0.000021505   -0.000156678
     23        1          -0.000062538   -0.000036731    0.000024702
     24        1           0.000017667    0.000052631    0.000006068
     25        1           0.000084222    0.000014931    0.000004761
     26        8          -0.000017852    0.000056838    0.000026968
     27        1          -0.000043563   -0.000062028    0.000039961
     28        8           0.000193891   -0.000043113    0.000096092
     29        8          -0.000004396   -0.000033500   -0.000018906
     30        8          -0.000087345   -0.000070568   -0.000007887
     31        1           0.000003465   -0.000038906    0.000020281
     32        1           0.000065404    0.000010193    0.000045709
     33        1          -0.000039675    0.000014485    0.000004587
     34        1           0.000007299    0.000085519   -0.000013501
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000224261 RMS     0.000069902
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jun  7 17:20:37 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000245361 RMS     0.000055086
 Search for a local minimum.
 Step number   1 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .55086D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00001   0.00013   0.00033   0.00133   0.00199
     Eigenvalues ---    0.00231   0.00277   0.00313   0.00335   0.00348
     Eigenvalues ---    0.00366   0.00385   0.00420   0.00572   0.00651
     Eigenvalues ---    0.00760   0.00910   0.01070   0.01098   0.01196
     Eigenvalues ---    0.01277   0.01322   0.01485   0.01714   0.01868
     Eigenvalues ---    0.02239   0.02515   0.02801   0.02999   0.03105
     Eigenvalues ---    0.03207   0.03406   0.03474   0.03821   0.03995
     Eigenvalues ---    0.04105   0.04547   0.04572   0.04733   0.04810
     Eigenvalues ---    0.04843   0.04887   0.04943   0.05335   0.05558
     Eigenvalues ---    0.05713   0.05995   0.06767   0.07509   0.07641
     Eigenvalues ---    0.08401   0.08648   0.11668   0.12287   0.12725
     Eigenvalues ---    0.13295   0.13488   0.15686   0.16009   0.16247
     Eigenvalues ---    0.16829   0.17022   0.17754   0.20156   0.21037
     Eigenvalues ---    0.23677   0.25095   0.27102   0.28620   0.29743
     Eigenvalues ---    0.31098   0.31332   0.33597   0.33927   0.35898
     Eigenvalues ---    0.36023   0.36046   0.36269   0.36312   0.36489
     Eigenvalues ---    0.36967   0.37091   0.42070   0.45681   0.45758
     Eigenvalues ---    0.47140   0.50463   0.51088   0.52210   0.55152
     Eigenvalues ---    0.56202   0.57205   0.57878   0.58097   0.78680
     Eigenvalues ---    0.82084
 Eigenvalue     1 is  -1.37D-05 should be greater than     0.000000 Eigenvector:
                          D45      D106       D46      D105       D44
   1                   -0.27321   0.26900  -0.25907   0.25025  -0.24807
                         D104       D31       D28       D25       D26
   1                    0.21073   0.14284  -0.13313  -0.13223  -0.13058
 RFO step:  Lambda=-1.15944165D-04 EMin=-1.37341205D-05
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.13202056 RMS(Int)=  0.00518691
 Iteration  2 RMS(Cart)=  0.00960222 RMS(Int)=  0.00056478
 Iteration  3 RMS(Cart)=  0.00003285 RMS(Int)=  0.00056418
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00056418
 ITry= 1 IFail=0 DXMaxC= 6.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86770  -0.00011   0.00000   0.00133   0.00176   2.86947
    R2        2.46389  -0.00010   0.00000   0.00103   0.00103   2.46492
    R3        2.30365  -0.00007   0.00000  -0.00010   0.00099   2.30464
    R4        2.88099  -0.00015   0.00000   0.00337   0.00337   2.88437
    R5        2.77427   0.00001   0.00000   0.00201   0.00118   2.77545
    R6        2.05765  -0.00003   0.00000  -0.00139  -0.00139   2.05626
    R7        2.04889   0.00000   0.00000  -0.00013  -0.00013   2.04876
    R8        2.05212  -0.00002   0.00000  -0.00087  -0.00087   2.05125
    R9        2.05153   0.00005   0.00000  -0.00212  -0.00212   2.04941
   R10        1.91941   0.00003   0.00000  -0.00011   0.00007   1.91948
   R11        1.91158  -0.00001   0.00000  -0.00053  -0.00053   1.91105
   R12        3.84186  -0.00001   0.00000  -0.00635  -0.00819   3.83367
   R13        3.75758   0.00000   0.00000   0.00580   0.00631   3.76389
   R14        1.81324  -0.00009   0.00000  -0.00017  -0.00017   1.81307
   R15        3.84403   0.00001   0.00000  -0.01348  -0.01286   3.83117
   R16        4.66951   0.00002   0.00000   0.02998   0.02998   4.69949
   R17        3.85307  -0.00015   0.00000  -0.00040  -0.00136   3.85171
   R18        3.82354   0.00003   0.00000  -0.01111  -0.01101   3.81253
   R19        2.84761  -0.00014   0.00000  -0.00064  -0.00046   2.84714
   R20        2.45704  -0.00008   0.00000  -0.00026  -0.00026   2.45678
   R21        2.31076  -0.00009   0.00000   0.00016   0.00046   2.31122
   R22        2.88627  -0.00009   0.00000  -0.00045  -0.00045   2.88583
   R23        2.77385   0.00001   0.00000   0.00069   0.00055   2.77440
   R24        2.05256  -0.00005   0.00000  -0.00015  -0.00015   2.05241
   R25        2.04969  -0.00005   0.00000  -0.00015  -0.00015   2.04954
   R26        2.05278  -0.00012   0.00000  -0.00038  -0.00038   2.05240
   R27        2.04793   0.00001   0.00000  -0.00017  -0.00017   2.04776
   R28        1.92572   0.00000   0.00000  -0.00011  -0.00011   1.92561
   R29        1.91655   0.00000   0.00000  -0.00013   0.00023   1.91678
   R30        3.65358   0.00004   0.00000  -0.00009  -0.00009   3.65349
   R31        3.88455   0.00002   0.00000   0.01961   0.02031   3.90486
   R32        1.82098   0.00003   0.00000   0.00010   0.00010   1.82108
   R33        1.80769   0.00002   0.00000   0.00007   0.00007   1.80776
   R34        1.80756   0.00006   0.00000   0.00009   0.00009   1.80765
   R35        1.82386  -0.00006   0.00000   0.00017   0.00017   1.82403
   R36        1.80496  -0.00003   0.00000  -0.00007  -0.00007   1.80488
    A1        2.09301  -0.00019   0.00000  -0.00333  -0.00255   2.09045
    A2        2.12146  -0.00001   0.00000   0.00634   0.00476   2.12622
    A3        2.06809   0.00020   0.00000  -0.00277  -0.00200   2.06609
    A4        1.98968  -0.00008   0.00000  -0.00927  -0.00816   1.98152
    A5        1.87860   0.00006   0.00000   0.00699   0.00441   1.88301
    A6        1.82982  -0.00001   0.00000   0.01057   0.01082   1.84065
    A7        1.97167  -0.00002   0.00000  -0.01967  -0.01879   1.95288
    A8        1.90591   0.00005   0.00000   0.00440   0.00395   1.90986
    A9        1.88002   0.00000   0.00000   0.01029   0.01070   1.89071
   A10        1.89815  -0.00003   0.00000  -0.00186  -0.00191   1.89624
   A11        1.94271  -0.00008   0.00000  -0.01146  -0.01146   1.93125
   A12        1.95792  -0.00001   0.00000   0.01343   0.01342   1.97134
   A13        1.89858   0.00005   0.00000   0.00217   0.00214   1.90072
   A14        1.86575   0.00008   0.00000   0.00819   0.00812   1.87388
   A15        1.89834  -0.00001   0.00000  -0.00983  -0.00979   1.88855
   A16        1.92987   0.00010   0.00000   0.00531   0.00751   1.93738
   A17        1.92467  -0.00004   0.00000  -0.00532  -0.00476   1.91991
   A18        1.95707  -0.00006   0.00000   0.01621   0.01346   1.97053
   A19        1.87035  -0.00002   0.00000   0.00094   0.00051   1.87086
   A20        1.94251  -0.00001   0.00000  -0.00518  -0.00572   1.93679
   A21        1.83521   0.00003   0.00000  -0.01366  -0.01280   1.82241
   A22        2.79471  -0.00002   0.00000  -0.00759  -0.01000   2.78472
   A23        1.98730  -0.00025   0.00000   0.00425   0.00425   1.99155
   A24        2.00521   0.00001   0.00000   0.00479   0.00279   2.00801
   A25        1.41086   0.00000   0.00000   0.00667   0.00642   1.41729
   A26        1.70710   0.00001   0.00000  -0.01913  -0.01895   1.68815
   A27        1.73633   0.00002   0.00000  -0.00461  -0.00476   1.73157
   A28        2.83350   0.00006   0.00000   0.03938   0.03925   2.87275
   A29        1.71310  -0.00003   0.00000  -0.00483  -0.00466   1.70844
   A30        2.72796   0.00006   0.00000   0.01427   0.01412   2.74208
   A31        1.59359   0.00004   0.00000   0.01264   0.01260   1.60619
   A32        1.83659  -0.00004   0.00000  -0.00824  -0.00830   1.82829
   A33        1.72692  -0.00006   0.00000  -0.01801  -0.01809   1.70883
   A34        1.42103  -0.00002   0.00000   0.00460   0.00448   1.42550
   A35        2.00604   0.00004   0.00000  -0.00021  -0.00010   2.00594
   A36        2.13666   0.00001   0.00000   0.00137   0.00115   2.13781
   A37        2.14025  -0.00005   0.00000  -0.00115  -0.00104   2.13921
   A38        1.91545  -0.00006   0.00000   0.00154   0.00158   1.91704
   A39        1.87719   0.00000   0.00000   0.00294   0.00260   1.87980
   A40        1.87708   0.00001   0.00000  -0.00194  -0.00177   1.87532
   A41        1.95261   0.00004   0.00000  -0.00176  -0.00161   1.95101
   A42        1.90570   0.00003   0.00000   0.00090   0.00081   1.90651
   A43        1.93411  -0.00003   0.00000  -0.00165  -0.00158   1.93252
   A44        1.90473   0.00000   0.00000  -0.00087  -0.00087   1.90385
   A45        1.93621  -0.00015   0.00000  -0.00270  -0.00270   1.93351
   A46        1.92934   0.00005   0.00000   0.00238   0.00238   1.93171
   A47        1.89904   0.00007   0.00000  -0.00062  -0.00063   1.89841
   A48        1.89262   0.00001   0.00000   0.00083   0.00083   1.89345
   A49        1.90115   0.00003   0.00000   0.00102   0.00102   1.90217
   A50        1.93842   0.00002   0.00000   0.00357   0.00347   1.94189
   A51        1.86459  -0.00005   0.00000   0.00168   0.00183   1.86642
   A52        1.93099   0.00004   0.00000  -0.00540  -0.00641   1.92458
   A53        1.91850  -0.00003   0.00000  -0.00040  -0.00042   1.91808
   A54        1.93842   0.00001   0.00000  -0.00120  -0.00037   1.93805
   A55        1.87022   0.00000   0.00000   0.00181   0.00194   1.87216
   A56        2.73850  -0.00004   0.00000  -0.01333  -0.01497   2.72352
   A57        1.93900  -0.00010   0.00000  -0.00066  -0.00066   1.93834
   A58        1.98816   0.00000   0.00000   0.00279   0.00240   1.99056
   A59        1.33843   0.00001   0.00000   0.00212   0.00274   1.34117
   A60        2.05172  -0.00005   0.00000   0.00208   0.00220   2.05392
   A61        2.06497   0.00005   0.00000  -0.00963  -0.01005   2.05492
   A62        2.05789  -0.00003   0.00000  -0.00122  -0.00088   2.05701
   A63        2.07533   0.00002   0.00000   0.00672   0.00610   2.08144
   A64        1.84964   0.00000   0.00000   0.00011   0.00012   1.84976
   A65        1.61393   0.00007   0.00000   0.00101   0.00098   1.61491
   A66        2.13350  -0.00002   0.00000   0.00164   0.00163   2.13513
   A67        1.86122  -0.00002   0.00000   0.00026   0.00020   1.86142
   A68        3.00045  -0.00009   0.00000   0.01549   0.01554   3.01599
   A69        2.96413  -0.00017   0.00000  -0.01849  -0.01858   2.94555
    D1        0.76990   0.00006   0.00000   0.14046   0.14039   0.91029
    D2        2.97146   0.00003   0.00000   0.11351   0.11358   3.08504
    D3       -1.31344   0.00005   0.00000   0.13322   0.13297  -1.18047
    D4       -2.41052   0.00004   0.00000   0.14772   0.14754  -2.26298
    D5       -0.20896   0.00001   0.00000   0.12078   0.12073  -0.08823
    D6        1.78932   0.00003   0.00000   0.14049   0.14012   1.92944
    D7       -0.03771   0.00005   0.00000   0.05516   0.05506   0.01736
    D8        3.14154   0.00007   0.00000   0.04791   0.04801  -3.09364
    D9       -0.00661  -0.00001   0.00000  -0.04550  -0.04558  -0.05219
   D10        3.09669  -0.00004   0.00000  -0.03835  -0.03854   3.05815
   D11        3.10877   0.00001   0.00000   0.05806   0.05737  -3.11705
   D12        1.01736   0.00002   0.00000   0.06362   0.06292   1.08028
   D13       -1.11435   0.00009   0.00000   0.07506   0.07441  -1.03994
   D14        0.95693   0.00001   0.00000   0.07195   0.07264   1.02958
   D15       -1.13447   0.00001   0.00000   0.07751   0.07819  -1.05628
   D16        3.01700   0.00009   0.00000   0.08895   0.08968   3.10668
   D17       -1.13467  -0.00002   0.00000   0.06860   0.06857  -1.06610
   D18        3.05711  -0.00001   0.00000   0.07416   0.07413   3.13123
   D19        0.92539   0.00006   0.00000   0.08560   0.08561   1.01101
   D20        2.49164   0.00000   0.00000  -0.12212  -0.12321   2.36843
   D21       -1.72615   0.00002   0.00000  -0.12099  -0.12091  -1.84706
   D22        0.31255  -0.00001   0.00000  -0.13137  -0.13164   0.18091
   D23       -1.57939  -0.00006   0.00000  -0.14284  -0.14355  -1.72295
   D24        0.48600  -0.00005   0.00000  -0.14170  -0.14125   0.34475
   D25        2.52470  -0.00008   0.00000  -0.15209  -0.15197   2.37273
   D26        0.52703  -0.00002   0.00000  -0.14257  -0.14313   0.38389
   D27        2.59242   0.00000   0.00000  -0.14143  -0.14083   2.45159
   D28       -1.65207  -0.00003   0.00000  -0.15181  -0.15156  -1.80362
   D29       -2.21031   0.00001   0.00000  -0.07146  -0.06950  -2.27981
   D30        1.97465   0.00001   0.00000  -0.06864  -0.06837   1.90628
   D31       -0.02296   0.00000   0.00000  -0.05022  -0.05054  -0.07350
   D32       -0.26255   0.00002   0.00000   0.09293   0.09336  -0.16918
   D33       -1.95653   0.00005   0.00000   0.09428   0.09469  -1.86184
   D34        2.45983   0.00008   0.00000   0.10783   0.10808   2.56791
   D35        0.86292   0.00007   0.00000   0.09731   0.09776   0.96067
   D36       -2.43464  -0.00006   0.00000   0.07770   0.07763  -2.35701
   D37        2.15456  -0.00003   0.00000   0.07905   0.07896   2.23351
   D38        0.28773   0.00001   0.00000   0.09259   0.09234   0.38008
   D39       -1.30918  -0.00001   0.00000   0.08208   0.08202  -1.22716
   D40        1.82918  -0.00005   0.00000   0.08681   0.08684   1.91602
   D41        0.13520  -0.00002   0.00000   0.08816   0.08817   0.22336
   D42       -1.73163   0.00002   0.00000   0.10171   0.10155  -1.63007
   D43        2.95465   0.00000   0.00000   0.09119   0.09123   3.04588
   D44       -0.15732   0.00001   0.00000  -0.01914  -0.01816  -0.17547
   D45       -2.16051   0.00004   0.00000  -0.01870  -0.01841  -2.17891
   D46        1.86548   0.00004   0.00000  -0.01047  -0.00992   1.85556
   D47        0.15306   0.00001   0.00000  -0.02863  -0.02874   0.12432
   D48        1.84005   0.00001   0.00000  -0.04661  -0.04661   1.79344
   D49       -1.46554  -0.00005   0.00000  -0.03157  -0.03096  -1.49649
   D50       -2.71126  -0.00004   0.00000  -0.06317  -0.06328  -2.77454
   D51       -2.54874  -0.00008   0.00000  -0.07957  -0.07928  -2.62802
   D52        1.64235  -0.00002   0.00000  -0.08216  -0.08189   1.56046
   D53       -0.38768  -0.00002   0.00000  -0.08244  -0.08188  -0.46956
   D54       -0.99905  -0.00001   0.00000  -0.07174  -0.07232  -1.07137
   D55       -3.09115   0.00004   0.00000  -0.07433  -0.07493   3.11711
   D56        1.16201   0.00005   0.00000  -0.07461  -0.07492   1.08709
   D57        1.97426  -0.00008   0.00000  -0.05603  -0.05601   1.91824
   D58       -0.11784  -0.00003   0.00000  -0.05862  -0.05863  -0.17646
   D59       -2.14786  -0.00002   0.00000  -0.05890  -0.05862  -2.20648
   D60        0.28126  -0.00002   0.00000  -0.03940  -0.03928   0.24198
   D61       -1.81083   0.00003   0.00000  -0.04198  -0.04190  -1.85273
   D62        2.44233   0.00004   0.00000  -0.04227  -0.04189   2.40044
   D63        1.50088   0.00000   0.00000   0.03491   0.03493   1.53580
   D64        2.60082   0.00005   0.00000   0.04170   0.04179   2.64261
   D65       -1.96383   0.00002   0.00000   0.03802   0.03809  -1.92575
   D66       -0.14535  -0.00001   0.00000   0.03228   0.03226  -0.11309
   D67        1.25218  -0.00003   0.00000  -0.01471  -0.01472   1.23746
   D68       -2.90303  -0.00001   0.00000  -0.01412  -0.01411  -2.91714
   D69       -0.81903  -0.00004   0.00000  -0.01552  -0.01554  -0.83457
   D70       -1.86689  -0.00007   0.00000  -0.01545  -0.01543  -1.88231
   D71        0.26110  -0.00005   0.00000  -0.01485  -0.01482   0.24627
   D72        2.34509  -0.00008   0.00000  -0.01626  -0.01624   2.32885
   D73       -3.10852  -0.00004   0.00000  -0.00432  -0.00430  -3.11282
   D74        0.01050   0.00000   0.00000  -0.00355  -0.00356   0.00694
   D75       -0.02915   0.00003   0.00000  -0.01838  -0.01843  -0.04758
   D76        3.13670  -0.00001   0.00000  -0.01918  -0.01920   3.11749
   D77       -3.09303  -0.00003   0.00000   0.00765   0.00750  -3.08553
   D78        1.09797  -0.00003   0.00000   0.01065   0.01049   1.10846
   D79       -1.01297   0.00000   0.00000   0.00957   0.00941  -1.00356
   D80        1.10786  -0.00003   0.00000   0.00407   0.00422   1.11208
   D81       -0.98432  -0.00003   0.00000   0.00707   0.00721  -0.97711
   D82       -3.09527   0.00001   0.00000   0.00599   0.00614  -3.08913
   D83       -1.03957  -0.00004   0.00000   0.00673   0.00675  -1.03282
   D84       -3.13176  -0.00004   0.00000   0.00973   0.00975  -3.12201
   D85        1.04048   0.00000   0.00000   0.00865   0.00867   1.04915
   D86       -0.34806   0.00003   0.00000   0.03983   0.03965  -0.30841
   D87        1.71164  -0.00004   0.00000   0.04385   0.04378   1.75543
   D88       -2.50488  -0.00005   0.00000   0.04508   0.04569  -2.45919
   D89        1.75665  -0.00002   0.00000   0.04258   0.04233   1.79898
   D90       -2.46683  -0.00009   0.00000   0.04661   0.04647  -2.42037
   D91       -0.40017  -0.00009   0.00000   0.04784   0.04837  -0.35180
   D92       -2.39528   0.00003   0.00000   0.04133   0.04111  -2.35417
   D93       -0.33558  -0.00004   0.00000   0.04535   0.04525  -0.29033
   D94        1.73108  -0.00005   0.00000   0.04659   0.04716   1.77824
   D95        0.12429  -0.00001   0.00000   0.03200   0.03220   0.15649
   D96        2.02174  -0.00003   0.00000   0.03104   0.03126   2.05300
   D97       -1.91709   0.00007   0.00000   0.03414   0.03402  -1.88307
   D98       -0.01965   0.00005   0.00000   0.03317   0.03309   0.01344
   D99        2.16572   0.00000   0.00000   0.03613   0.03601   2.20172
   D100      -2.22002  -0.00003   0.00000   0.03516   0.03507  -2.18495
   D101       0.42510  -0.00002   0.00000   0.00094   0.00042   0.42552
   D102       2.58616   0.00004   0.00000   0.00081   0.00005   2.58621
   D103      -1.60143   0.00002   0.00000   0.00075   0.00053  -1.60091
   D104      -0.15934   0.00003   0.00000   0.05798   0.05745  -0.10190
   D105       1.83675  -0.00002   0.00000   0.06136   0.06126   1.89801
   D106      -2.17032  -0.00003   0.00000   0.06794   0.06757  -2.10275
         Item               Value     Threshold  Converged?
 Maximum Force            0.000245     0.000450     YES
 RMS     Force            0.000055     0.000300     YES
 Maximum Displacement     0.673743     0.001800     NO 
 RMS     Displacement     0.131369     0.001200     NO 
 Predicted change in Energy=-9.060892D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun  7 17:20:38 2021, MaxMem=  4294967296 cpu:        21.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.623660   -0.197381   -1.188449
      2          6           0       -2.804280    0.778880   -0.039537
      3          6           0       -4.044944    0.502685    0.805559
      4          1           0       -4.109968    1.256132    1.582401
      5          1           0       -3.981771   -0.476490    1.269760
      6          1           0       -4.965035    0.547624    0.233234
      7          7           0       -1.576864    0.758752    0.766777
      8          1           0       -2.893102    1.759269   -0.503180
      9          1           0       -1.287654    1.700755    1.013198
     10          1           0       -1.739139    0.260067    1.631459
     11          8           0       -3.607107   -0.409887   -2.018560
     12          1           0       -4.395251    0.104555   -1.832298
     13          8           0       -1.566226   -0.772968   -1.383045
     14         29           0       -0.063053   -0.255622   -0.124853
     15         17           0       -0.146753   -2.257577    1.348120
     16          6           0        2.412229   -0.335613   -1.326517
     17          6           0        2.632448    0.816289   -0.380687
     18          6           0        2.728823    2.121643   -1.167351
     19          1           0        2.943723    2.933900   -0.481534
     20          1           0        1.794120    2.333616   -1.678204
     21          1           0        3.526498    2.069525   -1.898954
     22          7           0        1.513320    0.834076    0.569420
     23          1           0        3.571712    0.639171    0.135064
     24          1           0        1.800413    0.412122    1.451391
     25          1           0        1.221887    1.784456    0.771118
     26          8           0        3.439605   -0.646578   -2.059989
     27          1           0        3.230096   -1.370855   -2.660151
     28          8           0        1.340323   -0.918016   -1.414077
     29          8           0       -0.110333    3.289841    1.249511
     30          8           0        2.165251   -0.754197    2.949524
     31          1           0       -0.054274    3.675389    2.123207
     32          1           0        1.540039   -1.420375    2.638087
     33          1           0        3.004400   -1.196777    3.059853
     34          1           0       -0.224660    4.022449    0.645162
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518456   0.000000
     3  C    2.546804   1.526342   0.000000
     4  H    3.464019   2.136182   1.084156   0.000000
     5  H    2.822262   2.162568   1.085476   1.765264   0.000000
     6  H    2.838706   2.190147   1.084501   1.747391   1.757840
     7  N    2.415136   1.468707   2.481632   2.707259   2.749981
     8  H    2.090615   1.088125   2.149079   2.466488   3.054036
     9  H    3.199231   2.063555   3.013492   2.913269   3.473397
    10  H    2.990572   2.048395   2.461243   2.572039   2.388042
    11  O    1.304382   2.444224   3.000023   3.999427   3.310266
    12  H    1.908990   2.489959   2.690634   3.614926   3.182977
    13  O    1.219562   2.397086   3.544195   4.402470   3.600018
    14  Cu   2.773325   2.931177   4.158864   4.645174   4.165343
    15  Cl   4.100446   4.267097   4.807215   5.301709   4.229158
    16  C    5.039677   5.487293   6.851538   7.316728   6.902445
    17  C    5.413564   5.447550   6.789190   7.036146   6.938527
    18  C    5.833300   5.804327   7.238599   7.421543   7.597492
    19  H    6.426538   6.154592   7.510584   7.538520   7.915823
    20  H    5.114937   5.123252   6.604245   6.830137   7.067397
    21  H    6.593035   6.723239   8.191222   8.431907   8.537977
    22  N    4.611789   4.360682   5.573139   5.729366   5.692459
    23  H    6.390160   6.379913   7.647330   7.841150   7.719284
    24  H    5.187742   4.853924   5.881624   5.971777   5.852886
    25  H    4.749296   4.228282   5.420668   5.419039   5.695488
    26  O    6.142031   6.715673   8.096336   8.595544   8.135907
    27  H    6.148936   6.921176   8.273302   8.875633   8.261666
    28  O    4.035267   4.684715   5.995522   6.588739   5.976840
    29  O    4.941779   3.901784   4.842158   4.499318   5.401268
    30  O    6.353466   5.998421   6.689011   6.729698   6.378449
    31  H    5.706764   4.542000   5.265710   4.753307   5.778556
    32  H    5.785713   5.556933   6.184526   6.340406   5.766596
    33  H    7.121932   6.873879   7.593634   7.669020   7.247747
    34  H    5.188863   4.200475   5.197022   4.860715   5.894613
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.436415   0.000000
     8  H    2.510637   2.084780   0.000000
     9  H    3.932071   1.015744   2.209137   0.000000
    10  H    3.527624   1.011284   2.852354   1.631462   0.000000
    11  O    2.798459   3.639465   2.740697   4.361906   4.154610
    12  H    2.188010   3.889277   2.600208   4.505758   4.367692
    13  O    3.988511   2.639699   2.991150   3.455269   3.191284
    14  Cu   4.980246   2.028689   3.494580   2.573366   2.481900
    15  Cl   5.685768   3.388424   5.206226   4.133064   2.992408
    16  C    7.591900   4.635987   5.763067   4.828063   5.132086
    17  C    7.626980   4.363289   5.606774   4.253515   4.844469
    18  C    7.977131   4.912969   5.672607   4.589556   5.591197
    19  H    8.291782   5.169647   5.953885   4.653968   5.791658
    20  H    7.247726   4.452152   4.866271   4.140228   5.266630
    21  H    8.886424   5.904959   6.576906   5.638499   6.592790
    22  N    6.493393   3.097395   4.628499   2.965388   3.469279
    23  H    8.537802   5.188564   6.592101   5.050893   5.530647
    24  H    6.875577   3.463358   5.259680   3.374722   3.547389
    25  H    6.332225   2.980788   4.307853   2.522579   3.439713
    26  O    8.793348   5.927100   6.950894   6.107489   6.424031
    27  H    8.900136   6.275821   7.207201   6.583187   6.765436
    28  O    6.679766   4.009695   5.091117   4.433496   4.488458
    29  O    5.667513   2.964820   3.627448   1.991764   3.460986
    30  O    7.740410   4.588771   6.620092   4.658187   4.243853
    31  H    6.121314   3.558786   4.316060   2.579250   3.839923
    32  H    7.209184   4.238570   6.295271   4.514152   3.819711
    33  H    8.633922   5.483636   7.497596   5.568323   5.163706
    34  H    5.891965   3.534822   3.682561   2.579859   4.173961
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959436   0.000000
    13  O    2.168156   2.995873   0.000000
    14  Cu   4.021224   4.670443   2.027369   0.000000
    15  Cl   5.169385   5.808999   3.417343   2.486862   0.000000
    16  C    6.059442   6.840420   4.002821   2.752711   4.170854
    17  C    6.566444   7.211262   4.599927   2.912073   4.490144
    18  C    6.875842   7.433924   5.183893   3.812186   5.811549
    19  H    7.513769   7.980619   5.907049   4.397837   6.312694
    20  H    6.067611   6.580332   4.585838   3.544875   5.831353
    21  H    7.553152   8.162086   5.855063   4.630185   6.539119
    22  N    5.870592   6.419630   3.984760   2.038236   3.594514
    23  H    7.567963   8.223675   5.540506   3.752297   4.867201
    24  H    6.477463   7.018794   4.557711   2.530402   3.305967
    25  H    5.993048   6.414989   4.353666   2.572110   4.306291
    26  O    7.050808   7.874072   5.052977   4.020723   5.203123
    27  H    6.934150   7.810768   4.999318   4.303059   5.315603
    28  O    5.010055   5.841008   2.910332   2.017506   3.411093
    29  O    6.049439   6.164748   5.055333   3.802817   5.548415
    30  O    7.623682   8.163545   5.717992   3.829584   3.189046
    31  H    6.816623   6.873206   5.862396   4.528432   5.984096
    32  H    7.014169   7.585343   5.122258   3.400058   2.282584
    33  H    8.373858   8.965570   6.388238   4.520774   3.739665
    34  H    6.179156   6.235506   5.376750   4.349819   6.319727
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506643   0.000000
    18  C    2.482675   1.527114   0.000000
    19  H    3.418508   2.142740   1.084568   0.000000
    20  H    2.762341   2.165324   1.086082   1.764638   0.000000
    21  H    2.711820   2.162189   1.083626   1.759503   1.766241
    22  N    2.402246   1.468151   2.480252   2.749512   2.716483
    23  H    2.104953   1.086088   2.145803   2.457711   3.052691
    24  H    2.941123   2.052350   3.262241   3.376791   3.672403
    25  H    3.211180   2.062445   2.478348   2.419726   2.574530
    26  O    1.300070   2.368869   2.994172   3.944267   3.425630
    27  H    1.875957   3.215081   3.831093   4.833146   4.092598
    28  O    1.223046   2.396935   3.350870   4.275252   3.293752
    29  O    5.113039   4.037184   3.907265   3.528522   3.621164
    30  O    4.303573   3.711469   5.053388   5.097081   5.575679
    31  H    5.837155   4.654290   4.581214   4.040107   4.434821
    32  H    4.201846   3.912674   5.332960   5.537334   5.726026
    33  H    4.509159   4.003511   5.381181   5.441286   6.031388
    34  H    5.461996   4.415302   3.952382   3.534548   3.510791
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416444   0.000000
    23  H    2.487003   2.112731   0.000000
    24  H    4.117179   1.018990   2.218506   0.000000
    25  H    3.538612   1.014316   2.690338   1.637304   0.000000
    26  O    2.722260   3.580042   2.547324   4.017161   4.340894
    27  H    3.536027   4.270734   3.459788   4.704018   5.075677
    28  O    3.733613   2.652171   3.131097   3.192469   3.477421
    29  O    4.962716   3.021516   4.671778   3.460199   2.066363
    30  O    5.773573   2.934710   3.441046   1.933342   3.475651
    31  H    5.619476   3.597870   5.130215   3.813150   2.651860
    32  H    6.058891   3.059845   3.825513   2.198656   3.722599
    33  H    5.960795   3.542590   3.499563   2.573964   4.159737
    34  H    4.935344   3.632084   5.110696   4.217273   2.667766
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963673   0.000000
    28  O    2.213112   2.308464   0.000000
    29  O    6.249020   6.940175   5.187019   0.000000
    30  O    5.170181   5.743050   4.443913   4.941921   0.000000
    31  H    6.955985   7.689746   5.962940   0.956627   5.022980
    32  H    5.126308   5.561482   4.088067   5.180542   0.965234
    33  H    5.167679   5.727102   4.781518   5.754011   0.955102
    34  H    6.522614   7.207507   5.576543   0.956568   5.817054
                   31         32         33         34
    31  H    0.000000
    32  H    5.364117   0.000000
    33  H    5.828447   1.540207   0.000000
    34  H    1.527776   6.058899   6.595293   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.30D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.593076   -0.159350   -1.199263
      2          6           0       -2.779015    0.780411   -0.021135
      3          6           0       -4.034185    0.490468    0.797522
      4          1           0       -4.101803    1.218533    1.597987
      5          1           0       -3.988054   -0.504154    1.229791
      6          1           0       -4.945718    0.564659    0.214646
      7          7           0       -1.563176    0.719820    0.800549
      8          1           0       -2.850785    1.776516   -0.453152
      9          1           0       -1.267226    1.649849    1.081965
     10          1           0       -1.742804    0.194712    1.645942
     11          8           0       -3.567172   -0.333218   -2.049157
     12          1           0       -4.352205    0.183650   -1.856576
     13          8           0       -1.539343   -0.740086   -1.398569
     14         29           0       -0.048230   -0.281564   -0.103747
     15         17           0       -0.173998   -2.330002    1.300733
     16          6           0        2.442450   -0.349741   -1.273909
     17          6           0        2.662004    0.767739   -0.287498
     18          6           0        2.783395    2.097191   -1.029050
     19          1           0        2.997555    2.883879   -0.313826
     20          1           0        1.858208    2.336449   -1.545149
     21          1           0        3.590517    2.060269   -1.751155
     22          7           0        1.530079    0.766759    0.647494
     23          1           0        3.592061    0.563100    0.234713
     24          1           0        1.800341    0.312696    1.518773
     25          1           0        1.246187    1.713187    0.876664
     26          8           0        3.476461   -0.647882   -2.003371
     27          1           0        3.267457   -1.349533   -2.630004
     28          8           0        1.365617   -0.916806   -1.395193
     29          8           0       -0.076156    3.216883    1.386727
     30          8           0        2.131742   -0.906505    2.982170
     31          1           0       -0.028034    3.572709    2.273410
     32          1           0        1.503728   -1.554940    2.640399
     33          1           0        2.964440   -1.361924    3.089063
     34          1           0       -0.174160    3.970293    0.805529
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4578897      0.2626979      0.2608462
 Leave Link  202 at Mon Jun  7 17:20:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1939.2495270955 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2685
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.78D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.82%
 GePol: Cavity surface area                          =    349.110 Ang**2
 GePol: Cavity volume                                =    359.803 Ang**3
 Leave Link  301 at Mon Jun  7 17:20:38 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.29D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.50D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   446   446   446   446   446 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon Jun  7 17:20:40 2021, MaxMem=  4294967296 cpu:        29.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun  7 17:20:41 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999699   -0.020500    0.009120    0.009884 Ang=  -2.81 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.98050573593    
 Leave Link  401 at Mon Jun  7 17:21:03 2021, MaxMem=  4294967296 cpu:       311.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21627675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2682.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.81D-15 for   2678    170.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2682.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.53D-12 for   2683   1283.
 E= -2900.37390587337    
 DIIS: error= 8.84D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.37390587337     IErMin= 1 ErrMin= 8.84D-03
 ErrMax= 8.84D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-01 BMatP= 2.07D-01
 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.84D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 GapD=    0.447 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.79D-03 MaxDP=1.86D-01              OVMax= 3.47D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.78D-03    CP:  9.97D-01
 E= -2900.40709158766     Delta-E=       -0.033185714288 Rises=F Damp=F
 DIIS: error= 6.38D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40709158766     IErMin= 2 ErrMin= 6.38D-04
 ErrMax= 6.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 2.07D-01
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.38D-03
 Coeff-Com: -0.478D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.475D-01 0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.93D-04 MaxDP=1.12D-01 DE=-3.32D-02 OVMax= 7.11D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.72D-04    CP:  1.00D+00  1.05D+00
 E= -2900.40827407555     Delta-E=       -0.001182487891 Rises=F Damp=F
 DIIS: error= 2.92D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40827407555     IErMin= 3 ErrMin= 2.92D-04
 ErrMax= 2.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-04 BMatP= 2.49D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03
 Coeff-Com: -0.190D-01 0.250D+00 0.769D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.189D-01 0.249D+00 0.770D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.11D-04 MaxDP=9.96D-02 DE=-1.18D-03 OVMax= 3.29D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.61D-04    CP:  9.99D-01  1.04D+00  8.91D-01
 E= -2900.40835418759     Delta-E=       -0.000080112034 Rises=F Damp=F
 DIIS: error= 2.10D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40835418759     IErMin= 4 ErrMin= 2.10D-04
 ErrMax= 2.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-04 BMatP= 5.56D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
 Coeff-Com: -0.238D-03-0.919D-01 0.441D+00 0.651D+00
 Coeff-En:   0.000D+00 0.000D+00 0.203D+00 0.797D+00
 Coeff:     -0.237D-03-0.917D-01 0.440D+00 0.652D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.99D-04 MaxDP=4.41D-02 DE=-8.01D-05 OVMax= 1.45D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.48D-05    CP:  1.00D+00  1.03D+00  1.02D+00  6.96D-01
 E= -2900.40841035379     Delta-E=       -0.000056166206 Rises=F Damp=F
 DIIS: error= 5.02D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40841035379     IErMin= 5 ErrMin= 5.02D-05
 ErrMax= 5.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 3.22D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.565D-03-0.544D-01 0.186D+00 0.314D+00 0.554D+00
 Coeff:      0.565D-03-0.544D-01 0.186D+00 0.314D+00 0.554D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.98D-05 MaxDP=1.25D-02 DE=-5.62D-05 OVMax= 5.54D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.00D-05    CP:  1.00D+00  1.03D+00  1.03D+00  7.75D-01  6.43D-01
 E= -2900.40841338164     Delta-E=       -0.000003027849 Rises=F Damp=F
 DIIS: error= 4.12D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40841338164     IErMin= 6 ErrMin= 4.12D-05
 ErrMax= 4.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-03-0.267D-02-0.183D-01-0.129D-01 0.197D+00 0.837D+00
 Coeff:      0.269D-03-0.267D-02-0.183D-01-0.129D-01 0.197D+00 0.837D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.93D-05 MaxDP=4.30D-03 DE=-3.03D-06 OVMax= 8.26D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  1.00D+00  1.03D+00  1.04D+00  7.70D-01  7.43D-01
                    CP:  1.10D+00
 E= -2900.40841514882     Delta-E=       -0.000001767176 Rises=F Damp=F
 DIIS: error= 3.52D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40841514882     IErMin= 7 ErrMin= 3.52D-05
 ErrMax= 3.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-07 BMatP= 2.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-04 0.112D-01-0.475D-01-0.748D-01-0.514D-01 0.311D+00
 Coeff-Com:  0.852D+00
 Coeff:     -0.244D-04 0.112D-01-0.475D-01-0.748D-01-0.514D-01 0.311D+00
 Coeff:      0.852D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.00D-05 MaxDP=1.38D-03 DE=-1.77D-06 OVMax= 8.40D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.64D-06    CP:  1.00D+00  1.03D+00  1.04D+00  7.81D-01  7.15D-01
                    CP:  1.36D+00  1.14D+00
 E= -2900.40841648980     Delta-E=       -0.000001340987 Rises=F Damp=F
 DIIS: error= 3.04D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40841648980     IErMin= 8 ErrMin= 3.04D-05
 ErrMax= 3.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-07 BMatP= 9.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-03 0.535D-02-0.956D-02-0.218D-01-0.995D-01-0.224D+00
 Coeff-Com:  0.301D+00 0.105D+01
 Coeff:     -0.121D-03 0.535D-02-0.956D-02-0.218D-01-0.995D-01-0.224D+00
 Coeff:      0.301D+00 0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=2.00D-03 DE=-1.34D-06 OVMax= 1.06D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.37D-06    CP:  1.00D+00  1.03D+00  1.04D+00  7.63D-01  6.88D-01
                    CP:  1.52D+00  1.49D+00  1.96D+00
 E= -2900.40841787706     Delta-E=       -0.000001387251 Rises=F Damp=F
 DIIS: error= 2.52D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40841787706     IErMin= 9 ErrMin= 2.52D-05
 ErrMax= 2.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-07 BMatP= 6.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.266D-04-0.125D-01 0.519D-01 0.830D-01 0.559D-01-0.332D+00
 Coeff-Com: -0.103D+01 0.179D-01 0.216D+01
 Coeff:      0.266D-04-0.125D-01 0.519D-01 0.830D-01 0.559D-01-0.332D+00
 Coeff:     -0.103D+01 0.179D-01 0.216D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.01D-05 MaxDP=4.68D-03 DE=-1.39D-06 OVMax= 2.48D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  1.00D+00  1.04D+00  1.05D+00  7.28D-01  5.34D-01
                    CP:  1.84D+00  2.19D+00  3.00D+00  2.73D+00
 E= -2900.40842014957     Delta-E=       -0.000002272515 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40842014957     IErMin=10 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 4.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-03-0.106D-01 0.334D-01 0.588D-01 0.106D+00 0.992D-02
 Coeff-Com: -0.778D+00-0.793D+00 0.113D+01 0.124D+01
 Coeff:      0.105D-03-0.106D-01 0.334D-01 0.588D-01 0.106D+00 0.992D-02
 Coeff:     -0.778D+00-0.793D+00 0.113D+01 0.124D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.79D-05 MaxDP=4.51D-03 DE=-2.27D-06 OVMax= 2.28D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  1.00D+00  1.04D+00  1.05D+00  6.92D-01  3.98D-01
                    CP:  2.13D+00  2.81D+00  3.00D+00  3.00D+00  2.32D+00
 E= -2900.40842108099     Delta-E=       -0.000000931415 Rises=F Damp=F
 DIIS: error= 2.95D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40842108099     IErMin=11 ErrMin= 2.95D-06
 ErrMax= 2.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 1.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-04 0.104D-02-0.639D-02-0.910D-02 0.592D-02 0.822D-01
 Coeff-Com:  0.988D-01-0.140D+00-0.314D+00 0.225D+00 0.106D+01
 Coeff:      0.133D-04 0.104D-02-0.639D-02-0.910D-02 0.592D-02 0.822D-01
 Coeff:      0.988D-01-0.140D+00-0.314D+00 0.225D+00 0.106D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.26D-06 MaxDP=1.03D-03 DE=-9.31D-07 OVMax= 6.10D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  1.00D+00  1.04D+00  1.05D+00  6.84D-01  3.64D-01
                    CP:  2.21D+00  2.93D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.32D+00
 E= -2900.40842113946     Delta-E=       -0.000000058470 Rises=F Damp=F
 DIIS: error= 7.31D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40842113946     IErMin=12 ErrMin= 7.31D-07
 ErrMax= 7.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 1.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.602D-05 0.155D-02-0.611D-02-0.981D-02-0.884D-02 0.333D-01
 Coeff-Com:  0.120D+00 0.280D-01-0.247D+00-0.380D-01 0.430D+00 0.698D+00
 Coeff:     -0.602D-05 0.155D-02-0.611D-02-0.981D-02-0.884D-02 0.333D-01
 Coeff:      0.120D+00 0.280D-01-0.247D+00-0.380D-01 0.430D+00 0.698D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.35D-07 MaxDP=1.20D-04 DE=-5.85D-08 OVMax= 6.64D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.28D-07    CP:  1.00D+00  1.04D+00  1.05D+00  6.83D-01  3.61D-01
                    CP:  2.22D+00  2.95D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  1.35D+00  1.09D+00
 E= -2900.40842114144     Delta-E=       -0.000000001985 Rises=F Damp=F
 DIIS: error= 5.45D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40842114144     IErMin=13 ErrMin= 5.45D-07
 ErrMax= 5.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 3.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-05 0.140D-03-0.244D-03-0.551D-03-0.227D-02-0.503D-02
 Coeff-Com:  0.826D-02 0.237D-01-0.349D-02-0.374D-01-0.561D-01 0.135D+00
 Coeff-Com:  0.937D+00
 Coeff:     -0.268D-05 0.140D-03-0.244D-03-0.551D-03-0.227D-02-0.503D-02
 Coeff:      0.826D-02 0.237D-01-0.349D-02-0.374D-01-0.561D-01 0.135D+00
 Coeff:      0.937D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.06D-07 MaxDP=5.80D-05 DE=-1.99D-09 OVMax= 2.19D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.46D-07    CP:  1.00D+00  1.04D+00  1.05D+00  6.83D-01  3.61D-01
                    CP:  2.23D+00  2.96D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  1.35D+00  1.16D+00  1.29D+00
 E= -2900.40842114209     Delta-E=       -0.000000000652 Rises=F Damp=F
 DIIS: error= 4.92D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40842114209     IErMin=14 ErrMin= 4.92D-07
 ErrMax= 4.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 4.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.633D-06-0.280D-03 0.117D-02 0.182D-02 0.133D-02-0.786D-02
 Coeff-Com: -0.217D-01-0.438D-03 0.482D-01-0.460D-03-0.967D-01-0.108D+00
 Coeff-Com:  0.195D+00 0.988D+00
 Coeff:      0.633D-06-0.280D-03 0.117D-02 0.182D-02 0.133D-02-0.786D-02
 Coeff:     -0.217D-01-0.438D-03 0.482D-01-0.460D-03-0.967D-01-0.108D+00
 Coeff:      0.195D+00 0.988D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=3.19D-05 DE=-6.52D-10 OVMax= 1.83D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.29D-08    CP:  1.00D+00  1.04D+00  1.05D+00  6.83D-01  3.62D-01
                    CP:  2.23D+00  2.95D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  1.35D+00  1.19D+00  1.39D+00  1.17D+00
 E= -2900.40842114241     Delta-E=       -0.000000000315 Rises=F Damp=F
 DIIS: error= 4.24D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40842114241     IErMin=15 ErrMin= 4.24D-07
 ErrMax= 4.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 2.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05-0.185D-03 0.592D-03 0.101D-02 0.167D-02-0.511D-03
 Coeff-Com: -0.130D-01-0.122D-01 0.207D-01 0.194D-01-0.100D-01-0.114D+00
 Coeff-Com: -0.407D+00 0.367D+00 0.115D+01
 Coeff:      0.165D-05-0.185D-03 0.592D-03 0.101D-02 0.167D-02-0.511D-03
 Coeff:     -0.130D-01-0.122D-01 0.207D-01 0.194D-01-0.100D-01-0.114D+00
 Coeff:     -0.407D+00 0.367D+00 0.115D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.83D-07 MaxDP=3.47D-05 DE=-3.15D-10 OVMax= 2.41D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.96D-08    CP:  1.00D+00  1.04D+00  1.05D+00  6.83D-01  3.62D-01
                    CP:  2.22D+00  2.95D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  1.35D+00  1.20D+00  1.46D+00  1.45D+00  1.73D+00
 E= -2900.40842114302     Delta-E=       -0.000000000614 Rises=F Damp=F
 DIIS: error= 3.51D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40842114302     IErMin=16 ErrMin= 3.51D-07
 ErrMax= 3.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 2.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.500D-06 0.374D-03-0.161D-02-0.246D-02-0.159D-02 0.121D-01
 Coeff-Com:  0.295D-01-0.301D-02-0.680D-01 0.717D-02 0.145D+00 0.126D+00
 Coeff-Com: -0.425D+00-0.141D+01 0.409D+00 0.218D+01
 Coeff:     -0.500D-06 0.374D-03-0.161D-02-0.246D-02-0.159D-02 0.121D-01
 Coeff:      0.295D-01-0.301D-02-0.680D-01 0.717D-02 0.145D+00 0.126D+00
 Coeff:     -0.425D+00-0.141D+01 0.409D+00 0.218D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.57D-07 MaxDP=5.18D-05 DE=-6.14D-10 OVMax= 5.90D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.00D+00  1.04D+00  1.05D+00  6.84D-01  3.63D-01
                    CP:  2.22D+00  2.94D+00  3.00D+00  3.00D+00  2.71D+00
                    CP:  1.34D+00  1.22D+00  1.55D+00  1.97D+00  3.00D+00
                    CP:  2.48D+00
 E= -2900.40842114379     Delta-E=       -0.000000000765 Rises=F Damp=F
 DIIS: error= 1.66D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40842114379     IErMin=17 ErrMin= 1.66D-07
 ErrMax= 1.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 1.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.999D-06 0.258D-03-0.101D-02-0.160D-02-0.144D-02 0.548D-02
 Coeff-Com:  0.197D-01 0.393D-02-0.401D-01-0.592D-02 0.709D-01 0.111D+00
 Coeff-Com: -0.371D-02-0.811D+00-0.341D+00 0.967D+00 0.103D+01
 Coeff:     -0.999D-06 0.258D-03-0.101D-02-0.160D-02-0.144D-02 0.548D-02
 Coeff:      0.197D-01 0.393D-02-0.401D-01-0.592D-02 0.709D-01 0.111D+00
 Coeff:     -0.371D-02-0.811D+00-0.341D+00 0.967D+00 0.103D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=2.59D-05 DE=-7.65D-10 OVMax= 3.27D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.47D-08    CP:  1.00D+00  1.04D+00  1.05D+00  6.84D-01  3.64D-01
                    CP:  2.22D+00  2.94D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.33D+00  1.22D+00  1.57D+00  2.20D+00  3.00D+00
                    CP:  3.00D+00  1.75D+00
 E= -2900.40842114398     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 6.03D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40842114398     IErMin=18 ErrMin= 6.03D-08
 ErrMax= 6.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-12 BMatP= 4.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-07-0.622D-04 0.281D-03 0.416D-03 0.287D-03-0.266D-02
 Coeff-Com: -0.469D-02 0.115D-02 0.127D-01-0.324D-02-0.285D-01-0.172D-01
 Coeff-Com:  0.117D+00 0.267D+00-0.164D+00-0.478D+00 0.178D+00 0.112D+01
 Coeff:     -0.224D-07-0.622D-04 0.281D-03 0.416D-03 0.287D-03-0.266D-02
 Coeff:     -0.469D-02 0.115D-02 0.127D-01-0.324D-02-0.285D-01-0.172D-01
 Coeff:      0.117D+00 0.267D+00-0.164D+00-0.478D+00 0.178D+00 0.112D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=2.05D-05 DE=-1.96D-10 OVMax= 1.14D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.70D-08    CP:  1.00D+00  1.04D+00  1.05D+00  6.84D-01  3.65D-01
                    CP:  2.22D+00  2.94D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.33D+00  1.22D+00  1.55D+00  2.20D+00  3.00D+00
                    CP:  3.00D+00  2.06D+00  1.46D+00
 E= -2900.40842114409     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 2.92D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40842114409     IErMin=19 ErrMin= 2.92D-08
 ErrMax= 2.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 6.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-06-0.531D-04 0.220D-03 0.339D-03 0.278D-03-0.155D-02
 Coeff-Com: -0.402D-02-0.124D-03 0.920D-02-0.291D-03-0.183D-01-0.192D-01
 Coeff-Com:  0.394D-01 0.188D+00-0.123D-01-0.277D+00-0.709D-01 0.376D+00
 Coeff-Com:  0.790D+00
 Coeff:      0.117D-06-0.531D-04 0.220D-03 0.339D-03 0.278D-03-0.155D-02
 Coeff:     -0.402D-02-0.124D-03 0.920D-02-0.291D-03-0.183D-01-0.192D-01
 Coeff:      0.394D-01 0.188D+00-0.123D-01-0.277D+00-0.709D-01 0.376D+00
 Coeff:      0.790D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.40D-08 MaxDP=3.15D-06 DE=-1.06D-10 OVMax= 1.61D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.04D+00  1.05D+00  6.84D-01  3.65D-01
                    CP:  2.22D+00  2.94D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.33D+00  1.22D+00  1.55D+00  2.21D+00  3.00D+00
                    CP:  3.00D+00  2.12D+00  1.49D+00  1.25D+00
 E= -2900.40842114397     Delta-E=        0.000000000114 Rises=F Damp=F
 DIIS: error= 2.46D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40842114409     IErMin=20 ErrMin= 2.46D-08
 ErrMax= 2.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-13 BMatP= 1.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.314D-07 0.589D-05-0.303D-04-0.431D-04-0.206D-04 0.409D-03
 Coeff-Com:  0.445D-03-0.328D-03-0.161D-02 0.875D-03 0.397D-02 0.788D-03
 Coeff-Com: -0.239D-01-0.360D-01 0.437D-01 0.779D-01-0.679D-01-0.244D+00
 Coeff-Com:  0.166D+00 0.108D+01
 Coeff:      0.314D-07 0.589D-05-0.303D-04-0.431D-04-0.206D-04 0.409D-03
 Coeff:      0.445D-03-0.328D-03-0.161D-02 0.875D-03 0.397D-02 0.788D-03
 Coeff:     -0.239D-01-0.360D-01 0.437D-01 0.779D-01-0.679D-01-0.244D+00
 Coeff:      0.166D+00 0.108D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=2.58D-06 DE= 1.14D-10 OVMax= 5.93D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40842114396     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 2.11D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40842114409     IErMin=20 ErrMin= 2.11D-08
 ErrMax= 2.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-13 BMatP= 5.64D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-04-0.474D-04-0.741D-04-0.466D-04 0.310D-03 0.895D-03
 Coeff-Com:  0.407D-05-0.198D-02 0.500D-04 0.400D-02 0.427D-02-0.782D-02
 Coeff-Com: -0.448D-01 0.216D-02 0.644D-01 0.188D-01-0.846D-01-0.210D+00
 Coeff-Com: -0.412D-01 0.130D+01
 Coeff:      0.114D-04-0.474D-04-0.741D-04-0.466D-04 0.310D-03 0.895D-03
 Coeff:      0.407D-05-0.198D-02 0.500D-04 0.400D-02 0.427D-02-0.782D-02
 Coeff:     -0.448D-01 0.216D-02 0.644D-01 0.188D-01-0.846D-01-0.210D+00
 Coeff:     -0.412D-01 0.130D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.39D-08 MaxDP=4.94D-06 DE= 1.73D-11 OVMax= 6.63D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.08D-08    CP:  1.00D+00
 E= -2900.40842114400     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 1.79D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40842114409     IErMin=20 ErrMin= 1.79D-08
 ErrMax= 1.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 3.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.352D-05 0.383D-05-0.130D-04-0.160D-03-0.475D-04 0.327D-03
 Coeff-Com:  0.408D-03-0.577D-03-0.163D-02 0.448D-03 0.134D-01 0.160D-01
 Coeff-Com: -0.253D-01-0.397D-01 0.370D-01 0.143D+00-0.624D-01-0.589D+00
 Coeff-Com: -0.293D+00 0.180D+01
 Coeff:      0.352D-05 0.383D-05-0.130D-04-0.160D-03-0.475D-04 0.327D-03
 Coeff:      0.408D-03-0.577D-03-0.163D-02 0.448D-03 0.134D-01 0.160D-01
 Coeff:     -0.253D-01-0.397D-01 0.370D-01 0.143D+00-0.624D-01-0.589D+00
 Coeff:     -0.293D+00 0.180D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.84D-08 MaxDP=1.93D-06 DE=-4.27D-11 OVMax= 1.04D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  1.46D+00
 E= -2900.40842114398     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2900.40842114409     IErMin=20 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 2.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-05-0.211D-04-0.409D-04-0.815D-04 0.209D-03 0.214D-03
 Coeff-Com: -0.245D-03-0.113D-02-0.489D-03 0.623D-02 0.210D-01-0.788D-02
 Coeff-Com: -0.389D-01-0.703D-03 0.927D-01 0.164D+00-0.110D+00-0.138D+01
 Coeff-Com:  0.511D+00 0.174D+01
 Coeff:      0.145D-05-0.211D-04-0.409D-04-0.815D-04 0.209D-03 0.214D-03
 Coeff:     -0.245D-03-0.113D-02-0.489D-03 0.623D-02 0.210D-01-0.788D-02
 Coeff:     -0.389D-01-0.703D-03 0.927D-01 0.164D+00-0.110D+00-0.138D+01
 Coeff:      0.511D+00 0.174D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.08D-08 MaxDP=3.40D-06 DE= 2.00D-11 OVMax= 1.59D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.97D-09    CP:  1.00D+00  1.60D+00  2.84D+00
 E= -2900.40842114390     Delta-E=        0.000000000081 Rises=F Damp=F
 DIIS: error= 6.61D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2900.40842114409     IErMin=20 ErrMin= 6.61D-09
 ErrMax= 6.61D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-14 BMatP= 1.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-05 0.456D-04-0.208D-04-0.681D-04-0.819D-04 0.204D-03
 Coeff-Com:  0.278D-03-0.819D-03-0.478D-02 0.196D-02 0.128D-01 0.296D-02
 Coeff-Com: -0.243D-01-0.466D-01 0.111D+00 0.317D+00-0.355D+00-0.988D+00
 Coeff-Com:  0.716D+00 0.126D+01
 Coeff:     -0.375D-05 0.456D-04-0.208D-04-0.681D-04-0.819D-04 0.204D-03
 Coeff:      0.278D-03-0.819D-03-0.478D-02 0.196D-02 0.128D-01 0.296D-02
 Coeff:     -0.243D-01-0.466D-01 0.111D+00 0.317D+00-0.355D+00-0.988D+00
 Coeff:      0.716D+00 0.126D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.34D-08 MaxDP=2.19D-06 DE= 8.09D-11 OVMax= 1.24D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.88D-08    CP:  1.00D+00  1.76D+00  3.00D+00  1.99D+00
 E= -2900.40842114395     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 1.44D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2900.40842114409     IErMin=20 ErrMin= 1.44D-09
 ErrMax= 1.44D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-15 BMatP= 4.53D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.93D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.97D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.01D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.08D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.23D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.356D-04-0.105D-03-0.834D-03-0.143D-02 0.245D-02 0.369D-02
 Coeff-Com: -0.389D-02-0.164D-01 0.484D-02 0.656D-01 0.793D-01-0.261D+00
 Coeff-Com: -0.567D-01 0.279D+00 0.905D+00
 Coeff:      0.356D-04-0.105D-03-0.834D-03-0.143D-02 0.245D-02 0.369D-02
 Coeff:     -0.389D-02-0.164D-01 0.484D-02 0.656D-01 0.793D-01-0.261D+00
 Coeff:     -0.567D-01 0.279D+00 0.905D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.97D-09 MaxDP=5.65D-07 DE=-5.28D-11 OVMax= 2.10D-07

 Error on total polarization charges =  0.01475
 SCF Done:  E(UBHandHLYP) =  -2900.40842114     A.U. after   25 cycles
            NFock= 25  Conv=0.50D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890797268621D+03 PE=-1.074557380596D+04 EE= 3.015118589097D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon Jun  7 17:26:45 2021, MaxMem=  4294967296 cpu:      5411.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.14238891D+03


 **** Warning!!: The largest beta MO coefficient is  0.14234440D+03

 Leave Link  801 at Mon Jun  7 17:26:47 2021, MaxMem=  4294967296 cpu:        23.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon Jun  7 17:26:49 2021, MaxMem=  4294967296 cpu:        32.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun  7 17:26:49 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun  7 17:34:04 2021, MaxMem=  4294967296 cpu:      6891.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.30D+02 1.96D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.09D+01 5.94D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.64D-01 7.60D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.07D-03 3.72D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.26D-05 5.28D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.79D-07 3.61D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.12D-09 2.44D-06.
     33 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.58D-11 1.87D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.28D-13 2.07D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 6.28D-15 5.90D-09.
      1 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 1.97D-15 3.43D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   749 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.76 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jun  7 18:06:01 2021, MaxMem=  4294967296 cpu:     30606.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Mon Jun  7 18:06:21 2021, MaxMem=  4294967296 cpu:       294.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jun  7 18:06:21 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jun  7 18:11:44 2021, MaxMem=  4294967296 cpu:      5069.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-6.77327228D-01 6.20476381D+00-8.02746096D-01
 Polarizability= 1.97178157D+02 6.17147958D-02 1.66528528D+02
                -1.92476095D+00 2.69625298D+00 1.63566200D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000334608    0.000479228   -0.000285229
      2        6          -0.000181365   -0.000348130   -0.000139245
      3        6          -0.000050869   -0.000605588   -0.000263567
      4        1          -0.000026208   -0.000084164    0.000079183
      5        1          -0.000155860   -0.000275505    0.000341046
      6        1           0.000159730    0.000442929   -0.000846405
      7        7           0.000251159    0.000216013    0.000596643
      8        1           0.000153064    0.000107525   -0.000124084
      9        1          -0.000095602    0.000022584   -0.000265976
     10        1           0.000057150    0.000308080    0.000016441
     11        8           0.000360512    0.000036153    0.000224115
     12        1          -0.000110496   -0.000113160    0.000638595
     13        8          -0.000949762    0.000423290   -0.000000521
     14       29           0.000372492   -0.001016262    0.000588164
     15       17           0.000201377    0.000057790    0.000154310
     16        6          -0.000314615   -0.000053585   -0.000245783
     17        6          -0.000127615    0.000115917   -0.000096810
     18        6          -0.000033393    0.000030536    0.000080707
     19        1           0.000065230    0.000068963   -0.000040827
     20        1           0.000049862    0.000128555   -0.000395084
     21        1           0.000008703   -0.000041526    0.000004274
     22        7          -0.000047795    0.000310267   -0.000124808
     23        1           0.000027075   -0.000027166    0.000057288
     24        1           0.000036127    0.000027784   -0.000110890
     25        1           0.000021344   -0.000190757    0.000025463
     26        8          -0.000061315   -0.000014174    0.000108644
     27        1          -0.000023978    0.000020654   -0.000063727
     28        8           0.000194685    0.000195095    0.000003061
     29        8          -0.000015336   -0.000178572    0.000098972
     30        8          -0.000182439   -0.000058333   -0.000016142
     31        1          -0.000002869   -0.000005140   -0.000052433
     32        1           0.000030638    0.000005710    0.000041738
     33        1          -0.000004404    0.000009449    0.000008743
     34        1           0.000060166    0.000005541    0.000004143
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001016262 RMS     0.000260709
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jun  7 18:11:44 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001411061 RMS     0.000282859
 Search for a local minimum.
 Step number   2 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28286D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.64D-04 DEPred=-9.06D-05 R=-4.02D+00
 Trust test=-4.02D+00 RLast= 7.50D-01 DXMaxT set to 1.50D-01
 ITU= -1  0
     Eigenvalues ---   -0.00084   0.00002   0.00026   0.00164   0.00188
     Eigenvalues ---    0.00247   0.00265   0.00287   0.00298   0.00337
     Eigenvalues ---    0.00351   0.00394   0.00430   0.00539   0.00639
     Eigenvalues ---    0.00808   0.00885   0.01016   0.01103   0.01195
     Eigenvalues ---    0.01237   0.01398   0.01472   0.01628   0.01928
     Eigenvalues ---    0.02161   0.02460   0.02829   0.02952   0.03069
     Eigenvalues ---    0.03254   0.03420   0.03566   0.03880   0.04153
     Eigenvalues ---    0.04205   0.04464   0.04611   0.04681   0.04802
     Eigenvalues ---    0.04835   0.04896   0.04927   0.05345   0.05570
     Eigenvalues ---    0.05675   0.06005   0.06826   0.07498   0.07701
     Eigenvalues ---    0.08457   0.08593   0.11549   0.12216   0.12805
     Eigenvalues ---    0.13310   0.14025   0.15781   0.15909   0.16167
     Eigenvalues ---    0.16882   0.17035   0.17628   0.20117   0.21039
     Eigenvalues ---    0.23475   0.25112   0.26681   0.28751   0.29449
     Eigenvalues ---    0.31095   0.31698   0.33575   0.34175   0.35987
     Eigenvalues ---    0.36107   0.36144   0.36262   0.36386   0.36511
     Eigenvalues ---    0.37025   0.37107   0.42008   0.45621   0.45736
     Eigenvalues ---    0.47125   0.50300   0.51051   0.52179   0.55139
     Eigenvalues ---    0.56188   0.57178   0.57836   0.58110   0.78691
     Eigenvalues ---    0.81991
 Eigenvalue     1 is  -8.40D-04 should be greater than     0.000000 Eigenvector:
                          D90       D89       D91       D93       D92
   1                    0.21713   0.21016   0.20750   0.20467   0.19769
                          D94       D87       D64       D86       D88
   1                    0.19504   0.18485   0.18197   0.17787   0.17521
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-8.41793260D-04 EMin=-8.40282282D-04
 I=     1 Eig=   -8.40D-04 Dot1= -1.32D-05
 I=     1 Stepn= -3.75D-01 RXN=   3.75D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.32D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  3.75D-01 in eigenvector direction(s).  Step.Grad=  1.33D-05.
 Quintic linear search produced a step of -0.88596.
 Iteration  1 RMS(Cart)=  0.17480898 RMS(Int)=  0.00740858
 Iteration  2 RMS(Cart)=  0.01461045 RMS(Int)=  0.00047984
 Iteration  3 RMS(Cart)=  0.00005421 RMS(Int)=  0.00047859
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00047859
 ITry= 1 IFail=0 DXMaxC= 7.33D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86947  -0.00100  -0.00156  -0.00064  -0.00191   2.86755
    R2        2.46492  -0.00072  -0.00091   0.00058  -0.00033   2.46460
    R3        2.30464  -0.00086  -0.00088  -0.00052  -0.00106   2.30358
    R4        2.88437  -0.00025  -0.00299  -0.00050  -0.00349   2.88088
    R5        2.77545   0.00044  -0.00105   0.00011  -0.00101   2.77444
    R6        2.05626   0.00014   0.00123  -0.00012   0.00111   2.05737
    R7        2.04876  -0.00001   0.00011  -0.00003   0.00009   2.04884
    R8        2.05125   0.00037   0.00077  -0.00019   0.00058   2.05183
    R9        2.04941   0.00034   0.00188  -0.00003   0.00184   2.05125
   R10        1.91948  -0.00017  -0.00006   0.00016   0.00062   1.92010
   R11        1.91105  -0.00015   0.00047   0.00029   0.00076   1.91181
   R12        3.83367   0.00022   0.00726  -0.00082   0.00541   3.83907
   R13        3.76389  -0.00005  -0.00559  -0.00584  -0.01064   3.75325
   R14        1.81307   0.00015   0.00015   0.00009   0.00024   1.81331
   R15        3.83117   0.00016   0.01139   0.01184   0.02325   3.85442
   R16        4.69949   0.00004  -0.02656  -0.02211  -0.04867   4.65082
   R17        3.85171  -0.00020   0.00120   0.00607   0.00516   3.85687
   R18        3.81253  -0.00006   0.00976   0.00432   0.01444   3.82698
   R19        2.84714   0.00005   0.00041  -0.00110   0.00000   2.84715
   R20        2.45678  -0.00009   0.00023  -0.00022   0.00001   2.45679
   R21        2.31122  -0.00030  -0.00041   0.00004   0.00078   2.31200
   R22        2.88583   0.00033   0.00040   0.00069   0.00109   2.88691
   R23        2.77440   0.00018  -0.00049  -0.00081  -0.00189   2.77252
   R24        2.05241   0.00006   0.00014  -0.00059  -0.00045   2.05195
   R25        2.04954   0.00005   0.00013  -0.00002   0.00012   2.04965
   R26        2.05240   0.00016   0.00034   0.00116   0.00150   2.05390
   R27        2.04776   0.00000   0.00015   0.00024   0.00039   2.04815
   R28        1.92561  -0.00008   0.00010   0.00015   0.00028   1.92589
   R29        1.91678  -0.00022  -0.00021   0.00003  -0.00004   1.91674
   R30        3.65349   0.00004   0.00008   0.00468   0.00475   3.65823
   R31        3.90486  -0.00001  -0.01800  -0.01001  -0.02749   3.87738
   R32        1.82108   0.00002  -0.00009   0.00001  -0.00008   1.82100
   R33        1.80776  -0.00004  -0.00006  -0.00001  -0.00008   1.80768
   R34        1.80765  -0.00001  -0.00008   0.00005  -0.00003   1.80762
   R35        1.82403  -0.00002  -0.00015  -0.00038  -0.00053   1.82350
   R36        1.80488  -0.00001   0.00007  -0.00006   0.00000   1.80488
    A1        2.09045  -0.00089   0.00226  -0.00115   0.00105   2.09151
    A2        2.12622   0.00047  -0.00422   0.00035  -0.00374   2.12248
    A3        2.06609   0.00042   0.00177   0.00083   0.00254   2.06863
    A4        1.98152  -0.00103   0.00723  -0.00192   0.00543   1.98695
    A5        1.88301   0.00014  -0.00391   0.00045  -0.00359   1.87942
    A6        1.84065   0.00014  -0.00959   0.00105  -0.00856   1.83209
    A7        1.95288   0.00116   0.01665   0.00105   0.01779   1.97067
    A8        1.90986  -0.00005  -0.00350   0.00073  -0.00281   1.90705
    A9        1.89071  -0.00041  -0.00948  -0.00138  -0.01085   1.87986
   A10        1.89624   0.00025   0.00170   0.00087   0.00257   1.89881
   A11        1.93125   0.00063   0.01015  -0.00072   0.00943   1.94068
   A12        1.97134  -0.00141  -0.01189  -0.00088  -0.01276   1.95858
   A13        1.90072  -0.00024  -0.00189   0.00045  -0.00144   1.89927
   A14        1.87388   0.00036  -0.00719   0.00034  -0.00684   1.86703
   A15        1.88855   0.00043   0.00867   0.00001   0.00869   1.89724
   A16        1.93738   0.00004  -0.00665  -0.00196  -0.00767   1.92971
   A17        1.91991   0.00030   0.00422   0.00015   0.00425   1.92417
   A18        1.97053  -0.00046  -0.01192   0.00105  -0.01063   1.95990
   A19        1.87086  -0.00009  -0.00045  -0.00133  -0.00166   1.86920
   A20        1.93679   0.00022   0.00507   0.00239   0.00609   1.94288
   A21        1.82241   0.00001   0.01134  -0.00033   0.01115   1.83356
   A22        2.78472  -0.00030   0.00886   0.01500   0.02197   2.80668
   A23        1.99155  -0.00072  -0.00376  -0.00038  -0.00414   1.98741
   A24        2.00801  -0.00014  -0.00247  -0.00231  -0.00490   2.00311
   A25        1.41729  -0.00002  -0.00569  -0.00228  -0.00808   1.40920
   A26        1.68815   0.00014   0.01679   0.00478   0.02146   1.70960
   A27        1.73157  -0.00003   0.00422  -0.00025   0.00351   1.73508
   A28        2.87275  -0.00024  -0.03477  -0.00456  -0.03929   2.83346
   A29        1.70844   0.00035   0.00413   0.01656   0.02060   1.72904
   A30        2.74208  -0.00032  -0.01251  -0.03499  -0.04766   2.69442
   A31        1.60619  -0.00013  -0.01116  -0.00456  -0.01607   1.59012
   A32        1.82829  -0.00003   0.00735   0.01821   0.02578   1.85407
   A33        1.70883   0.00010   0.01602  -0.00077   0.01533   1.72416
   A34        1.42550   0.00000  -0.00397  -0.00354  -0.00790   1.41761
   A35        2.00594  -0.00004   0.00009   0.00146   0.00193   2.00787
   A36        2.13781   0.00006  -0.00102  -0.00279  -0.00460   2.13321
   A37        2.13921  -0.00003   0.00092   0.00123   0.00253   2.14175
   A38        1.91704  -0.00015  -0.00140  -0.00580  -0.00698   1.91006
   A39        1.87980  -0.00013  -0.00230  -0.00306  -0.00672   1.87307
   A40        1.87532   0.00009   0.00156   0.00520   0.00734   1.88266
   A41        1.95101   0.00042   0.00143  -0.00482  -0.00285   1.94816
   A42        1.90651  -0.00012  -0.00071   0.00329   0.00225   1.90875
   A43        1.93252  -0.00012   0.00140   0.00539   0.00704   1.93956
   A44        1.90385   0.00007   0.00077   0.00054   0.00131   1.90516
   A45        1.93351   0.00042   0.00239  -0.00139   0.00100   1.93452
   A46        1.93171  -0.00020  -0.00211   0.00067  -0.00143   1.93028
   A47        1.89841  -0.00009   0.00055   0.00018   0.00074   1.89915
   A48        1.89345  -0.00002  -0.00074  -0.00038  -0.00112   1.89233
   A49        1.90217  -0.00019  -0.00090   0.00039  -0.00051   1.90165
   A50        1.94189   0.00003  -0.00307  -0.00985  -0.01429   1.92760
   A51        1.86642  -0.00023  -0.00162   0.00103   0.00004   1.86647
   A52        1.92458   0.00011   0.00568   0.00590   0.01086   1.93544
   A53        1.91808   0.00020   0.00037   0.00347   0.00401   1.92209
   A54        1.93805  -0.00006   0.00033  -0.00219  -0.00051   1.93754
   A55        1.87216  -0.00005  -0.00172   0.00224   0.00045   1.87262
   A56        2.72352  -0.00004   0.01326   0.01409   0.02491   2.74844
   A57        1.93834   0.00001   0.00058   0.00018   0.00076   1.93911
   A58        1.99056   0.00005  -0.00212  -0.00245  -0.00599   1.98458
   A59        1.34117   0.00015  -0.00243  -0.00773  -0.00958   1.33159
   A60        2.05392  -0.00003  -0.00195  -0.00874  -0.01045   2.04346
   A61        2.05492   0.00000   0.00890   0.00931   0.01770   2.07262
   A62        2.05701   0.00007   0.00078  -0.00050   0.00046   2.05747
   A63        2.08144  -0.00016  -0.00541   0.00604   0.00016   2.08159
   A64        1.84976   0.00000  -0.00011   0.00018   0.00012   1.84988
   A65        1.61491   0.00007  -0.00087   0.00979   0.00885   1.62376
   A66        2.13513   0.00003  -0.00145   0.00538   0.00392   2.13905
   A67        1.86142   0.00000  -0.00018   0.00076   0.00046   1.86188
   A68        3.01599  -0.00058  -0.01377  -0.01453  -0.02786   2.98813
   A69        2.94555   0.00007   0.01646  -0.00881   0.00805   2.95360
    D1        0.91029  -0.00090  -0.12438   0.00402  -0.12036   0.78993
    D2        3.08504  -0.00001  -0.10063   0.00438  -0.09618   2.98886
    D3       -1.18047  -0.00034  -0.11780   0.00352  -0.11432  -1.29480
    D4       -2.26298  -0.00080  -0.13071   0.00519  -0.12552  -2.38850
    D5       -0.08823   0.00009  -0.10696   0.00555  -0.10134  -0.18957
    D6        1.92944  -0.00024  -0.12414   0.00468  -0.11948   1.80996
    D7        0.01736  -0.00035  -0.04878   0.00154  -0.04723  -0.02987
    D8       -3.09364  -0.00045  -0.04253   0.00043  -0.04211  -3.13576
    D9       -0.05219  -0.00012   0.04038  -0.01612   0.02426  -0.02792
   D10        3.05815  -0.00005   0.03415  -0.01501   0.01915   3.07730
   D11       -3.11705   0.00038  -0.05083  -0.00285  -0.05371   3.11243
   D12        1.08028   0.00015  -0.05575  -0.00350  -0.05929   1.02099
   D13       -1.03994   0.00013  -0.06592  -0.00238  -0.06835  -1.10829
   D14        1.02958   0.00008  -0.06436  -0.00281  -0.06711   0.96246
   D15       -1.05628  -0.00016  -0.06928  -0.00346  -0.07269  -1.12897
   D16        3.10668  -0.00018  -0.07945  -0.00234  -0.08175   3.02493
   D17       -1.06610  -0.00012  -0.06075  -0.00223  -0.06298  -1.12908
   D18        3.13123  -0.00036  -0.06567  -0.00289  -0.06857   3.06266
   D19        1.01101  -0.00038  -0.07585  -0.00176  -0.07762   0.93338
   D20        2.36843  -0.00009   0.10916   0.01069   0.11920   2.48763
   D21       -1.84706   0.00001   0.10712   0.00792   0.11506  -1.73200
   D22        0.18091  -0.00006   0.11662   0.00825   0.12516   0.30608
   D23       -1.72295  -0.00051   0.12718   0.00928   0.13592  -1.58703
   D24        0.34475  -0.00041   0.12514   0.00652   0.13178   0.47653
   D25        2.37273  -0.00048   0.13464   0.00685   0.14188   2.51460
   D26        0.38389  -0.00013   0.12681   0.00993   0.13620   0.52009
   D27        2.45159  -0.00003   0.12477   0.00716   0.13206   2.58365
   D28       -1.80362  -0.00010   0.13427   0.00749   0.14216  -1.66147
   D29       -2.27981   0.00034   0.06157   0.00479   0.06699  -2.21282
   D30        1.90628   0.00001   0.06057   0.00658   0.06727   1.97354
   D31       -0.07350  -0.00006   0.04478   0.00649   0.05186  -0.02164
   D32       -0.16918   0.00004  -0.08272  -0.01224  -0.09509  -0.26427
   D33       -1.86184  -0.00029  -0.08389  -0.02817  -0.11211  -1.97395
   D34        2.56791  -0.00028  -0.09575  -0.04780  -0.14386   2.42405
   D35        0.96067  -0.00012  -0.08661  -0.03216  -0.11830   0.84238
   D36       -2.35701   0.00017  -0.06878  -0.01232  -0.08155  -2.43857
   D37        2.23351  -0.00017  -0.06995  -0.02825  -0.09858   2.13494
   D38        0.38008  -0.00016  -0.08181  -0.04788  -0.13032   0.24976
   D39       -1.22716   0.00001  -0.07267  -0.03224  -0.10476  -1.33192
   D40        1.91602   0.00017  -0.07693  -0.01170  -0.08866   1.82736
   D41        0.22336  -0.00017  -0.07811  -0.02763  -0.10569   0.11767
   D42       -1.63007  -0.00016  -0.08997  -0.04726  -0.13743  -1.76751
   D43        3.04588   0.00001  -0.08083  -0.03162  -0.11187   2.93400
   D44       -0.17547   0.00020   0.01608   0.02585   0.04274  -0.13274
   D45       -2.17891   0.00005   0.01631   0.02992   0.04637  -2.13254
   D46        1.85556   0.00009   0.00879   0.02904   0.03828   1.89383
   D47        0.12432   0.00008   0.02547   0.01563   0.04115   0.16547
   D48        1.79344   0.00018   0.04129   0.01788   0.05903   1.85248
   D49       -1.49649   0.00018   0.02743   0.02040   0.04786  -1.44863
   D50       -2.77454   0.00028   0.05607   0.01736   0.07310  -2.70144
   D51       -2.62802   0.00018   0.07023   0.06142   0.13150  -2.49652
   D52        1.56046   0.00007   0.07255   0.06223   0.13476   1.69522
   D53       -0.46956   0.00020   0.07254   0.05591   0.12846  -0.34109
   D54       -1.07137   0.00003   0.06407   0.05046   0.11417  -0.95720
   D55        3.11711  -0.00008   0.06639   0.05126   0.11743  -3.04865
   D56        1.08709   0.00005   0.06638   0.04494   0.11113   1.19823
   D57        1.91824   0.00004   0.04962   0.05266   0.10205   2.02029
   D58       -0.17646  -0.00007   0.05194   0.05346   0.10531  -0.07116
   D59       -2.20648   0.00007   0.05193   0.04714   0.09901  -2.10747
   D60        0.24198  -0.00006   0.03480   0.05651   0.09121   0.33319
   D61       -1.85273  -0.00017   0.03712   0.05732   0.09447  -1.75826
   D62        2.40044  -0.00004   0.03711   0.05099   0.08817   2.48861
   D63        1.53580  -0.00005  -0.03094  -0.04843  -0.07994   1.45586
   D64        2.64261  -0.00021  -0.03703  -0.06824  -0.10514   2.53747
   D65       -1.92575   0.00013  -0.03374  -0.05221  -0.08597  -2.01172
   D66       -0.11309   0.00008  -0.02858  -0.03399  -0.06242  -0.17551
   D67        1.23746  -0.00026   0.01304   0.05101   0.06401   1.30147
   D68       -2.91714   0.00009   0.01250   0.03973   0.05231  -2.86483
   D69       -0.83457  -0.00008   0.01376   0.04725   0.06095  -0.77362
   D70       -1.88231  -0.00031   0.01367   0.05640   0.07015  -1.81216
   D71        0.24627   0.00003   0.01313   0.04512   0.05844   0.30472
   D72        2.32885  -0.00014   0.01439   0.05265   0.06708   2.39593
   D73       -3.11282   0.00003   0.00381   0.00635   0.01024  -3.10258
   D74        0.00694   0.00008   0.00315   0.00089   0.00397   0.01090
   D75       -0.04758  -0.00011   0.01632   0.00268   0.01878  -0.02879
   D76        3.11749  -0.00017   0.01701   0.00849   0.02541  -3.14028
   D77       -3.08553   0.00008  -0.00664  -0.00307  -0.01028  -3.09581
   D78        1.10846  -0.00012  -0.00930  -0.00279  -0.01264   1.09582
   D79       -1.00356  -0.00003  -0.00834  -0.00280  -0.01170  -1.01526
   D80        1.11208   0.00007  -0.00374   0.00769   0.00446   1.11654
   D81       -0.97711  -0.00013  -0.00639   0.00798   0.00210  -0.97501
   D82       -3.08913  -0.00004  -0.00544   0.00796   0.00304  -3.08609
   D83       -1.03282   0.00003  -0.00598   0.00179  -0.00414  -1.03696
   D84       -3.12201  -0.00017  -0.00864   0.00208  -0.00650  -3.12851
   D85        1.04915  -0.00008  -0.00768   0.00206  -0.00556   1.04359
   D86       -0.30841   0.00005  -0.03512  -0.06670  -0.10186  -0.41027
   D87        1.75543  -0.00010  -0.03879  -0.06932  -0.10810   1.64733
   D88       -2.45919  -0.00007  -0.04048  -0.06571  -0.10530  -2.56449
   D89        1.79898   0.00003  -0.03750  -0.07881  -0.11650   1.68248
   D90       -2.42037  -0.00011  -0.04117  -0.08142  -0.12274  -2.54310
   D91       -0.35180  -0.00009  -0.04286  -0.07781  -0.11994  -0.47174
   D92       -2.35417   0.00009  -0.03642  -0.07413  -0.11061  -2.46478
   D93       -0.29033  -0.00006  -0.04009  -0.07675  -0.11685  -0.40718
   D94        1.77824  -0.00004  -0.04178  -0.07314  -0.11405   1.66419
   D95        0.15649   0.00005  -0.02852  -0.03437  -0.06324   0.09325
   D96        2.05300   0.00006  -0.02770  -0.02881  -0.05678   1.99623
   D97       -1.88307   0.00009  -0.03014  -0.02155  -0.05095  -1.93402
   D98        0.01344   0.00010  -0.02931  -0.01598  -0.04449  -0.03105
   D99        2.20172  -0.00015  -0.03190  -0.03091  -0.06332   2.13841
   D100      -2.18495  -0.00015  -0.03107  -0.02535  -0.05685  -2.24180
   D101       0.42552  -0.00011  -0.00038  -0.03002  -0.03054   0.39498
   D102       2.58621  -0.00003  -0.00004  -0.03998  -0.04152   2.54469
   D103      -1.60091   0.00014  -0.00047  -0.03563  -0.03664  -1.63754
   D104      -0.10190  -0.00001  -0.05090  -0.00881  -0.06044  -0.16234
   D105       1.89801   0.00003  -0.05427  -0.02236  -0.07681   1.82120
   D106      -2.10275  -0.00008  -0.05986  -0.01554  -0.07588  -2.17862
         Item               Value     Threshold  Converged?
 Maximum Force            0.001411     0.000450     NO 
 RMS     Force            0.000283     0.000300     YES
 Maximum Displacement     0.733079     0.001800     NO 
 RMS     Displacement     0.177427     0.001200     NO 
 Predicted change in Energy=-1.899517D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun  7 18:11:44 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.548382   -0.270055   -1.170006
      2          6           0       -2.712226    0.798626   -0.105247
      3          6           0       -4.052253    0.745900    0.619756
      4          1           0       -4.070060    1.520970    1.377676
      5          1           0       -4.201364   -0.216655    1.099523
      6          1           0       -4.887474    0.935553   -0.047100
      7          7           0       -1.565180    0.699961    0.805837
      8          1           0       -2.630056    1.743380   -0.640022
      9          1           0       -1.265864    1.623972    1.104197
     10          1           0       -1.822981    0.187359    1.639073
     11          8           0       -3.521224   -0.508219   -2.005359
     12          1           0       -4.305010    0.023196   -1.850318
     13          8           0       -1.508829   -0.894528   -1.293808
     14         29           0       -0.025675   -0.349377   -0.004106
     15         17           0       -0.098889   -2.286474    1.512251
     16          6           0        2.417091   -0.350274   -1.278228
     17          6           0        2.573810    0.870577   -0.409354
     18          6           0        2.438924    2.126659   -1.268362
     19          1           0        2.598514    3.001440   -0.647304
     20          1           0        1.448388    2.187451   -1.711580
     21          1           0        3.179481    2.128709   -2.059732
     22          7           0        1.533877    0.807876    0.623674
     23          1           0        3.565703    0.840686    0.031462
     24          1           0        1.904274    0.374244    1.468311
     25          1           0        1.215849    1.737256    0.876475
     26          8           0        3.438502   -0.621673   -2.035368
     27          1           0        3.264592   -1.390055   -2.590283
     28          8           0        1.390542   -1.015802   -1.289187
     29          8           0       -0.104152    3.194400    1.463238
     30          8           0        2.366024   -0.808279    2.929801
     31          1           0       -0.056647    3.503341    2.367315
     32          1           0        1.712782   -1.468982    2.669264
     33          1           0        3.206583   -1.258971    2.980399
     34          1           0       -0.207859    3.976650    0.922570
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517444   0.000000
     3  C    2.548929   1.524494   0.000000
     4  H    3.466115   2.136481   1.084202   0.000000
     5  H    2.808196   2.167902   1.085782   1.764639   0.000000
     6  H    2.861076   2.180328   1.085476   1.743807   1.764390
     7  N    2.410720   1.468171   2.494448   2.697310   2.806404
     8  H    2.083620   1.088713   2.145846   2.488811   3.055612
     9  H    3.225553   2.058134   2.961361   2.819382   3.464836
    10  H    2.937066   2.051111   2.514086   2.626063   2.472054
    11  O    1.304208   2.443920   2.957369   3.982932   3.191847
    12  H    1.906453   2.486669   2.586011   3.566296   2.961390
    13  O    1.219001   2.393244   3.580746   4.419430   3.665692
    14  Cu   2.780228   2.923303   4.219262   4.665251   4.321111
    15  Cl   4.154571   4.354730   5.061712   5.503175   4.613545
    16  C    4.967300   5.385699   6.830546   7.255240   7.033883
    17  C    5.302498   5.295266   6.706663   6.910679   7.025793
    18  C    5.534178   5.445260   6.899773   7.052322   7.429093
    19  H    6.120983   5.774961   7.136218   7.124760   7.723075
    20  H    4.723009   4.671173   6.145751   6.359321   6.752905
    21  H    6.273284   6.348334   7.835164   8.046177   8.364120
    22  N    4.587380   4.308225   5.586475   5.699222   5.845433
    23  H    6.329242   6.279559   7.641226   7.783313   7.911136
    24  H    5.215552   4.895739   6.028134   6.084066   6.145241
    25  H    4.731471   4.156270   5.366712   5.314020   5.763134
    26  O    6.059312   6.601066   8.064202   8.521636   8.267958
    27  H    6.087878   6.832868   8.270604   8.832660   8.410235
    28  O    4.010669   4.639674   6.030894   6.585252   6.133024
    29  O    4.991060   3.873232   4.721665   4.305358   5.343663
    30  O    6.422577   6.130440   6.996147   7.018381   6.843284
    31  H    5.741071   4.525610   5.159682   4.584394   5.711773
    32  H    5.859602   5.693914   6.507059   6.636963   6.245762
    33  H    7.164038   6.984786   7.891949   7.952756   7.713742
    34  H    5.281233   4.174697   5.030786   4.599357   5.793376
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438116   0.000000
     8  H    2.469833   2.076823   0.000000
     9  H    3.862054   1.016073   2.217561   0.000000
    10  H    3.576882   1.011684   2.875212   1.631051   0.000000
    11  O    2.790321   3.631615   2.779932   4.393430   4.080409
    12  H    2.103153   3.875544   2.688740   4.530789   4.285238
    13  O    4.039643   2.637059   2.939923   3.486015   3.141809
    14  Cu   5.028914   2.031550   3.401003   2.580797   2.493679
    15  Cl   5.978593   3.401150   5.222912   4.101210   3.018017
    16  C    7.518357   4.615712   5.501308   4.810172   5.174737
    17  C    7.470355   4.317063   5.281592   4.195419   4.898429
    18  C    7.522387   4.729758   5.122135   4.428000   5.511615
    19  H    7.788976   4.974411   5.377798   4.460784   5.718058
    20  H    6.669399   4.199001   4.240182   3.951364   5.092063
    21  H    8.399408   5.724038   5.992893   5.479626   6.517256
    22  N    6.457552   3.106281   4.450891   2.955582   3.561541
    23  H    8.454074   5.190898   6.297077   5.010823   5.661199
    24  H    6.981359   3.547122   5.184569   3.426978   3.735843
    25  H    6.224650   2.969022   4.134100   2.494712   3.495458
    26  O    8.700576   5.903896   6.660920   6.085298   6.468327
    27  H    8.850560   6.263266   6.954769   6.577126   6.801404
    28  O    6.690594   4.008648   4.919320   4.444456   4.510991
    29  O    5.501243   2.964625   3.592958   1.986134   3.468081
    30  O    8.032193   4.715971   6.649468   4.737013   4.495002
    31  H    5.979952   3.545817   4.331740   2.567041   3.827010
    32  H    7.531520   4.349909   6.334894   4.570354   4.038116
    33  H    8.916022   5.597844   7.495860   5.642188   5.402550
    34  H    5.664568   3.548610   3.646399   2.586012   4.180995
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959562   0.000000
    13  O    2.169164   2.995087   0.000000
    14  Cu   4.031018   4.675470   2.039673   0.000000
    15  Cl   5.219976   5.859428   3.435028   2.461107   0.000000
    16  C    5.984752   6.756730   3.963496   2.755085   4.226796
    17  C    6.449632   7.079025   4.534952   2.899971   4.561015
    18  C    6.558133   7.088291   4.971214   3.715285   5.800694
    19  H    7.184233   7.614185   5.697964   4.304421   6.316779
    20  H    5.661271   6.148564   4.291650   3.394676   5.727404
    21  H    7.201096   7.777830   5.630883   4.543075   6.557486
    22  N    5.847902   6.389754   3.979066   2.040966   3.609778
    23  H    7.496180   8.133727   5.524326   3.783584   5.039951
    24  H    6.502396   7.049237   4.570378   2.533050   3.330768
    25  H    5.982222   6.391657   4.365809   2.582798   4.280555
    26  O    6.960715   7.772520   5.010034   4.025008   5.279233
    27  H    6.867829   7.735871   4.971111   4.312445   5.380275
    28  O    4.989588   5.816674   2.901910   2.025148   3.417758
    29  O    6.116938   6.219597   5.127743   3.836354   5.481095
    30  O    7.688012   8.248854   5.732434   3.812955   3.204732
    31  H    6.871403   6.924480   5.903719   4.524161   5.852766
    32  H    7.083077   7.672486   5.139525   3.379742   2.299810
    33  H    8.407426   9.022406   6.374698   4.492452   3.759970
    34  H    6.298031   6.332878   5.507560   4.427914   6.291766
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506645   0.000000
    18  C    2.477049   1.527689   0.000000
    19  H    3.415400   2.144249   1.084630   0.000000
    20  H    2.750677   2.167146   1.086875   1.765800   0.000000
    21  H    2.708753   2.161824   1.083834   1.759015   1.766732
    22  N    2.395539   1.467153   2.477519   2.749647   2.713659
    23  H    2.110209   1.085847   2.147767   2.462730   3.055322
    24  H    2.886413   2.054324   3.293355   3.443828   3.688801
    25  H    3.231642   2.061200   2.499575   2.414918   2.637192
    26  O    1.300076   2.370322   3.023373   3.969792   3.457827
    27  H    1.876404   3.216223   3.846620   4.848098   4.107221
    28  O    1.223458   2.394296   3.312793   4.243753   3.231499
    29  O    5.141694   4.009767   3.881874   3.434535   3.674752
    30  O    4.233189   3.743219   5.122866   5.231032   5.599899
    31  H    5.853179   4.643343   4.619662   4.048421   4.542475
    32  H    4.162962   3.961413   5.381526   5.636383   5.712372
    33  H    4.425487   4.052876   5.486690   5.628595   6.081426
    34  H    5.518708   4.377144   3.902320   3.360248   3.589308
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.413690   0.000000
    23  H    2.486215   2.116627   0.000000
    24  H    4.141423   1.019138   2.245540   0.000000
    25  H    3.553928   1.014297   2.653244   1.637681   0.000000
    26  O    2.762660   3.569553   2.535046   3.952401   4.357014
    27  H    3.559555   4.260962   3.455491   4.629838   5.098612
    28  O    3.698917   2.646768   3.149918   3.130486   3.507127
    29  O    4.932470   3.013885   4.588877   3.462236   2.051819
    30  O    5.846628   2.936435   3.543824   1.935854   3.466815
    31  H    5.653395   3.582678   5.066297   3.800614   2.638352
    32  H    6.120293   3.066028   3.965587   2.208267   3.706885
    33  H    6.072894   3.553021   3.637823   2.578723   4.167361
    34  H    4.876790   3.628238   4.986794   4.211444   2.654044
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963632   0.000000
    28  O    2.215008   2.311921   0.000000
    29  O    6.273201   6.985464   5.247452   0.000000
    30  O    5.083103   5.622919   4.335262   4.926867   0.000000
    31  H    6.972476   7.717106   5.990577   0.956586   4.977529
    32  H    5.082283   5.484266   3.997317   5.148095   0.964952
    33  H    5.061408   5.572526   4.646128   5.752848   0.955104
    34  H    6.571903   7.293804   5.689580   0.956552   5.792184
                   31         32         33         34
    31  H    0.000000
    32  H    5.286402   0.000000
    33  H    5.805528   1.540244   0.000000
    34  H    1.527801   6.032802   6.580638   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 5.34D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.566469    0.166767   -1.183853
      2          6           0       -2.737435    0.717252    0.219847
      3          6           0       -4.065444    0.345943    0.869926
      4          1           0       -4.088656    0.753432    1.874370
      5          1           0       -4.187271   -0.731518    0.926135
      6          1           0       -4.914021    0.764931    0.338302
      7          7           0       -1.575528    0.292023    1.010212
      8          1           0       -2.682946    1.798668    0.106421
      9          1           0       -1.291498    1.027391    1.651278
     10          1           0       -1.810399   -0.516815    1.570677
     11          8           0       -3.546028    0.257419   -2.040126
     12          1           0       -4.338532    0.662945   -1.682011
     13          8           0       -1.515867   -0.330098   -1.551718
     14         29           0       -0.026079   -0.307883   -0.158769
     15         17           0       -0.036506   -2.690359    0.458275
     16          6           0        2.397511    0.261108   -1.339002
     17          6           0        2.540965    1.037290   -0.055669
     18          6           0        2.367218    2.528007   -0.340991
     19          1           0        2.517266    3.085961    0.576939
     20          1           0        1.369325    2.735735   -0.718292
     21          1           0        3.096064    2.864301   -1.069267
     22          7           0        1.517609    0.541447    0.871380
     23          1           0        3.539529    0.858877    0.331762
     24          1           0        1.909229   -0.183786    1.470808
     25          1           0        1.183726    1.284417    1.475794
     26          8           0        3.413383    0.340157   -2.146439
     27          1           0        3.247731   -0.147031   -2.961174
     28          8           0        1.385182   -0.370298   -1.609862
     29          8           0       -0.158117    2.352684    2.601948
     30          8           0        2.416880   -1.839312    2.336287
     31          1           0       -0.104093    2.276244    3.553943
     32          1           0        1.774030   -2.357321    1.836742
     33          1           0        3.267404   -2.251491    2.198662
     34          1           0       -0.286100    3.282839    2.419123
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4489607      0.2663742      0.2628038
 Leave Link  202 at Mon Jun  7 18:11:44 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1940.6910282014 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2707
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     167
 GePol: Fraction of low-weight points (<1% of avg)   =       6.17%
 GePol: Cavity surface area                          =    350.427 Ang**2
 GePol: Cavity volume                                =    360.533 Ang**3
 Leave Link  301 at Mon Jun  7 18:11:44 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.32D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.98D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   442   442   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon Jun  7 18:11:46 2021, MaxMem=  4294967296 cpu:        22.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun  7 18:11:47 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.979269   -0.202276   -0.003521   -0.010210 Ang= -23.37 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.982975   -0.182158   -0.010282   -0.021760 Ang= -21.18 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.14D-01
 Max alpha theta=  3.733 degrees.
 Max  beta theta=  3.740 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Leave Link  401 at Mon Jun  7 18:12:11 2021, MaxMem=  4294967296 cpu:       336.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21983547.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2707.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.04D-15 for   2298     77.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2707.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.49D-14 for   1280   1239.
 E= -2900.39526471890    
 DIIS: error= 1.06D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.39526471890     IErMin= 1 ErrMin= 1.06D-02
 ErrMax= 1.06D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-01 BMatP= 1.90D-01
 IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.550 Goal=   None    Shift=    0.000
 Gap=   231.559 Goal=   None    Shift=    0.000
 GapD=  103.550 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=2.71D-03 MaxDP=2.26D-01              OVMax= 2.22D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.33D-03    CP:  9.97D-01
 E= -2900.40123935576     Delta-E=       -0.005974636865 Rises=F Damp=T
 DIIS: error= 5.28D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40123935576     IErMin= 2 ErrMin= 5.28D-03
 ErrMax= 5.28D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-02 BMatP= 1.90D-01
 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.28D-02
 Coeff-Com: -0.104D+01 0.204D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.981D+00 0.198D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.63D-03 MaxDP=1.51D-01 DE=-5.97D-03 OVMax= 4.23D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.13D-04    CP:  9.93D-01  2.17D+00
 E= -2900.40850396721     Delta-E=       -0.007264611450 Rises=F Damp=F
 DIIS: error= 1.60D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40850396721     IErMin= 3 ErrMin= 1.60D-04
 ErrMax= 1.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 4.99D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
 Coeff-Com: -0.155D+00 0.296D+00 0.858D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.154D+00 0.296D+00 0.858D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.79D-04 MaxDP=2.14D-02 DE=-7.26D-03 OVMax= 1.81D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.66D-04    CP:  9.92D-01  2.18D+00  1.01D+00
 E= -2900.40853468861     Delta-E=       -0.000030721400 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40853468861     IErMin= 4 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.72D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
 Coeff-Com:  0.127D+00-0.254D+00 0.486D+00 0.641D+00
 Coeff-En:   0.000D+00 0.000D+00 0.148D+00 0.852D+00
 Coeff:      0.127D+00-0.254D+00 0.486D+00 0.641D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.03D-05 MaxDP=8.84D-03 DE=-3.07D-05 OVMax= 1.16D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.86D-05    CP:  9.93D-01  2.18D+00  1.08D+00  8.21D-01
 E= -2900.40856102839     Delta-E=       -0.000026339776 Rises=F Damp=F
 DIIS: error= 3.90D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40856102839     IErMin= 5 ErrMin= 3.90D-05
 ErrMax= 3.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-06 BMatP= 1.25D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.573D-01-0.114D+00 0.162D+00 0.254D+00 0.641D+00
 Coeff:      0.573D-01-0.114D+00 0.162D+00 0.254D+00 0.641D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.74D-05 MaxDP=8.03D-03 DE=-2.63D-05 OVMax= 6.45D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.55D-05    CP:  9.93D-01  2.19D+00  1.10D+00  8.05D-01  8.10D-01
 E= -2900.40856338564     Delta-E=       -0.000002357251 Rises=F Damp=F
 DIIS: error= 3.77D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40856338564     IErMin= 6 ErrMin= 3.77D-05
 ErrMax= 3.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 4.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-01 0.222D-01-0.631D-01-0.686D-01 0.212D+00 0.909D+00
 Coeff:     -0.110D-01 0.222D-01-0.631D-01-0.686D-01 0.212D+00 0.909D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.63D-05 MaxDP=1.55D-03 DE=-2.36D-06 OVMax= 9.52D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.10D-05    CP:  9.93D-01  2.19D+00  1.10D+00  7.55D-01  9.39D-01
                    CP:  1.41D+00
 E= -2900.40856590436     Delta-E=       -0.000002518726 Rises=F Damp=F
 DIIS: error= 3.43D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40856590436     IErMin= 7 ErrMin= 3.43D-05
 ErrMax= 3.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.77D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-01 0.446D-01-0.638D-01-0.992D-01-0.236D+00 0.939D-01
 Coeff-Com:  0.128D+01
 Coeff:     -0.224D-01 0.446D-01-0.638D-01-0.992D-01-0.236D+00 0.939D-01
 Coeff:      0.128D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.23D-05 MaxDP=2.68D-03 DE=-2.52D-06 OVMax= 1.35D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.95D-06    CP:  9.92D-01  2.19D+00  1.09D+00  7.14D-01  1.06D+00
                    CP:  2.15D+00  1.76D+00
 E= -2900.40856888393     Delta-E=       -0.000002979564 Rises=F Damp=F
 DIIS: error= 2.97D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40856888393     IErMin= 8 ErrMin= 2.97D-05
 ErrMax= 2.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-07 BMatP= 1.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.541D-02 0.106D-01 0.385D-02-0.104D-01-0.235D+00-0.527D+00
 Coeff-Com:  0.596D+00 0.117D+01
 Coeff:     -0.541D-02 0.106D-01 0.385D-02-0.104D-01-0.235D+00-0.527D+00
 Coeff:      0.596D+00 0.117D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.91D-05 MaxDP=3.28D-03 DE=-2.98D-06 OVMax= 1.60D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.26D-06    CP:  9.93D-01  2.19D+00  1.08D+00  6.09D-01  1.17D+00
                    CP:  2.72D+00  3.00D+00  1.67D+00
 E= -2900.40857176855     Delta-E=       -0.000002884627 Rises=F Damp=F
 DIIS: error= 2.33D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40857176855     IErMin= 9 ErrMin= 2.33D-05
 ErrMax= 2.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-07 BMatP= 8.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-01-0.698D-01 0.122D+00 0.168D+00 0.142D+00-0.807D+00
 Coeff-Com: -0.152D+01 0.119D+01 0.174D+01
 Coeff:      0.349D-01-0.698D-01 0.122D+00 0.168D+00 0.142D+00-0.807D+00
 Coeff:     -0.152D+01 0.119D+01 0.174D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.63D-05 MaxDP=7.82D-03 DE=-2.88D-06 OVMax= 3.75D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.80D-05    CP:  9.92D-01  2.20D+00  1.07D+00  3.89D-01  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40857562483     Delta-E=       -0.000003856271 Rises=F Damp=F
 DIIS: error= 9.69D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40857562483     IErMin=10 ErrMin= 9.69D-06
 ErrMax= 9.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-08 BMatP= 5.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-01-0.269D-01 0.392D-01 0.593D-01 0.121D+00-0.118D+00
 Coeff-Com: -0.731D+00 0.108D+00 0.607D+00 0.927D+00
 Coeff:      0.135D-01-0.269D-01 0.392D-01 0.593D-01 0.121D+00-0.118D+00
 Coeff:     -0.731D+00 0.108D+00 0.607D+00 0.927D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.04D-05 MaxDP=2.42D-03 DE=-3.86D-06 OVMax= 1.10D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.47D-06    CP:  9.92D-01  2.20D+00  1.07D+00  3.21D-01  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.39D+00
 E= -2900.40857598413     Delta-E=       -0.000000359308 Rises=F Damp=F
 DIIS: error= 5.20D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40857598413     IErMin=11 ErrMin= 5.20D-06
 ErrMax= 5.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 8.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-02 0.531D-02-0.111D-01-0.144D-01 0.528D-02 0.103D+00
 Coeff-Com:  0.938D-01-0.188D+00-0.140D+00 0.212D+00 0.937D+00
 Coeff:     -0.265D-02 0.531D-02-0.111D-01-0.144D-01 0.528D-02 0.103D+00
 Coeff:      0.938D-01-0.188D+00-0.140D+00 0.212D+00 0.937D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.05D-06 MaxDP=4.26D-04 DE=-3.59D-07 OVMax= 2.20D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  9.92D-01  2.20D+00  1.07D+00  3.12D-01  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.20D+00
 E= -2900.40857602295     Delta-E=       -0.000000038821 Rises=F Damp=F
 DIIS: error= 4.00D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40857602295     IErMin=12 ErrMin= 4.00D-06
 ErrMax= 4.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 1.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.270D-02 0.539D-02-0.835D-02-0.125D-01-0.168D-01 0.355D-01
 Coeff-Com:  0.148D+00-0.787D-01-0.107D+00-0.118D+00 0.204D+00 0.951D+00
 Coeff:     -0.270D-02 0.539D-02-0.835D-02-0.125D-01-0.168D-01 0.355D-01
 Coeff:      0.148D+00-0.787D-01-0.107D+00-0.118D+00 0.204D+00 0.951D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=1.69D-04 DE=-3.88D-08 OVMax= 8.53D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.68D-07    CP:  9.92D-01  2.20D+00  1.07D+00  3.09D-01  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.27D+00  1.78D+00
 E= -2900.40857604202     Delta-E=       -0.000000019070 Rises=F Damp=F
 DIIS: error= 3.51D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40857604202     IErMin=13 ErrMin= 3.51D-06
 ErrMax= 3.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-02-0.216D-02 0.520D-02 0.615D-02-0.707D-02-0.582D-01
 Coeff-Com: -0.202D-01 0.927D-01 0.649D-01-0.153D+00-0.531D+00 0.234D+00
 Coeff-Com:  0.137D+01
 Coeff:      0.108D-02-0.216D-02 0.520D-02 0.615D-02-0.707D-02-0.582D-01
 Coeff:     -0.202D-01 0.927D-01 0.649D-01-0.153D+00-0.531D+00 0.234D+00
 Coeff:      0.137D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.40D-06 MaxDP=2.56D-04 DE=-1.91D-08 OVMax= 1.13D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.48D-07    CP:  9.92D-01  2.20D+00  1.07D+00  3.10D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.36D+00  3.00D+00  1.97D+00
 E= -2900.40857606769     Delta-E=       -0.000000025664 Rises=F Damp=F
 DIIS: error= 2.81D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40857606769     IErMin=14 ErrMin= 2.81D-06
 ErrMax= 2.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 7.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.405D-02-0.809D-02 0.135D-01 0.193D-01 0.156D-01-0.763D-01
 Coeff-Com: -0.206D+00 0.177D+00 0.153D+00 0.644D-01-0.600D+00-0.104D+01
 Coeff-Com:  0.750D+00 0.174D+01
 Coeff:      0.405D-02-0.809D-02 0.135D-01 0.193D-01 0.156D-01-0.763D-01
 Coeff:     -0.206D+00 0.177D+00 0.153D+00 0.644D-01-0.600D+00-0.104D+01
 Coeff:      0.750D+00 0.174D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.53D-06 MaxDP=4.98D-04 DE=-2.57D-08 OVMax= 2.13D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.14D-06    CP:  9.92D-01  2.20D+00  1.06D+00  3.14D-01  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.53D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40857610269     Delta-E=       -0.000000035002 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40857610269     IErMin=15 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 5.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.727D-03-0.145D-02 0.148D-02 0.304D-02 0.835D-02 0.109D-01
 Coeff-Com: -0.651D-01 0.234D-01 0.182D-02 0.110D+00 0.769D-01-0.499D+00
 Coeff-Com: -0.557D+00 0.601D+00 0.128D+01
 Coeff:      0.727D-03-0.145D-02 0.148D-02 0.304D-02 0.835D-02 0.109D-01
 Coeff:     -0.651D-01 0.234D-01 0.182D-02 0.110D+00 0.769D-01-0.499D+00
 Coeff:     -0.557D+00 0.601D+00 0.128D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.50D-06 MaxDP=3.92D-04 DE=-3.50D-08 OVMax= 1.73D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  9.92D-01  2.20D+00  1.06D+00  3.18D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
 E= -2900.40857611588     Delta-E=       -0.000000013186 Rises=F Damp=F
 DIIS: error= 5.17D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40857611588     IErMin=16 ErrMin= 5.17D-07
 ErrMax= 5.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-10 BMatP= 2.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-02 0.240D-02-0.438D-02-0.578D-02-0.249D-02 0.339D-01
 Coeff-Com:  0.454D-01-0.494D-01-0.598D-01 0.214D-01 0.245D+00 0.181D+00
 Coeff-Com: -0.515D+00-0.398D+00 0.583D+00 0.923D+00
 Coeff:     -0.120D-02 0.240D-02-0.438D-02-0.578D-02-0.249D-02 0.339D-01
 Coeff:      0.454D-01-0.494D-01-0.598D-01 0.214D-01 0.245D+00 0.181D+00
 Coeff:     -0.515D+00-0.398D+00 0.583D+00 0.923D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=1.60D-04 DE=-1.32D-08 OVMax= 7.09D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.00D-07    CP:  9.92D-01  2.20D+00  1.06D+00  3.19D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.44D+00
 E= -2900.40857611771     Delta-E=       -0.000000001837 Rises=F Damp=F
 DIIS: error= 1.19D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40857611771     IErMin=17 ErrMin= 1.19D-07
 ErrMax= 1.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-11 BMatP= 5.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-03 0.699D-03-0.111D-02-0.161D-02-0.185D-02 0.599D-02
 Coeff-Com:  0.171D-01-0.107D-01-0.153D-01-0.867D-02 0.409D-01 0.120D+00
 Coeff-Com: -0.315D-01-0.176D+00-0.762D-01 0.190D+00 0.949D+00
 Coeff:     -0.350D-03 0.699D-03-0.111D-02-0.161D-02-0.185D-02 0.599D-02
 Coeff:      0.171D-01-0.107D-01-0.153D-01-0.867D-02 0.409D-01 0.120D+00
 Coeff:     -0.315D-01-0.176D+00-0.762D-01 0.190D+00 0.949D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.52D-07 MaxDP=5.49D-05 DE=-1.84D-09 OVMax= 1.25D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.48D-07    CP:  9.92D-01  2.20D+00  1.06D+00  3.20D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.69D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
                    CP:  1.50D+00  1.37D+00
 E= -2900.40857611769     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 7.52D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2900.40857611771     IErMin=18 ErrMin= 7.52D-08
 ErrMax= 7.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 6.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-03-0.282D-03 0.541D-03 0.688D-03-0.313D-04-0.451D-02
 Coeff-Com: -0.514D-02 0.803D-02 0.608D-02-0.502D-02-0.355D-01-0.364D-02
 Coeff-Com:  0.831D-01 0.324D-01-0.122D+00-0.125D+00 0.212D+00 0.958D+00
 Coeff:      0.141D-03-0.282D-03 0.541D-03 0.688D-03-0.313D-04-0.451D-02
 Coeff:     -0.514D-02 0.803D-02 0.608D-02-0.502D-02-0.355D-01-0.364D-02
 Coeff:      0.831D-01 0.324D-01-0.122D+00-0.125D+00 0.212D+00 0.958D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=2.03D-05 DE= 2.82D-11 OVMax= 3.04D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.60D-08    CP:  9.92D-01  2.20D+00  1.06D+00  3.20D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.69D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.52D+00  1.56D+00  1.19D+00
 E= -2900.40857611767     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 6.30D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2900.40857611771     IErMin=19 ErrMin= 6.30D-08
 ErrMax= 6.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 1.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.976D-04-0.195D-03 0.336D-03 0.464D-03 0.269D-03-0.220D-02
 Coeff-Com: -0.446D-02 0.445D-02 0.402D-02-0.142D-03-0.175D-01-0.210D-01
 Coeff-Com:  0.284D-01 0.384D-01-0.187D-01-0.667D-01-0.110D+00 0.264D+00
 Coeff-Com:  0.901D+00
 Coeff:      0.976D-04-0.195D-03 0.336D-03 0.464D-03 0.269D-03-0.220D-02
 Coeff:     -0.446D-02 0.445D-02 0.402D-02-0.142D-03-0.175D-01-0.210D-01
 Coeff:      0.284D-01 0.384D-01-0.187D-01-0.667D-01-0.110D+00 0.264D+00
 Coeff:      0.901D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.12D-08 MaxDP=1.15D-05 DE= 1.82D-11 OVMax= 1.08D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  9.92D-01  2.20D+00  1.06D+00  3.20D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.69D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.53D+00  1.63D+00  1.21D+00  1.49D+00
 E= -2900.40857611779     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 5.66D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40857611779     IErMin=20 ErrMin= 5.66D-08
 ErrMax= 5.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 3.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-04 0.355D-04-0.724D-04-0.848D-04 0.346D-04 0.703D-03
 Coeff-Com:  0.489D-03-0.107D-02-0.823D-03 0.100D-02 0.513D-02-0.235D-02
 Coeff-Com: -0.150D-01-0.133D-02 0.269D-01 0.186D-01-0.701D-01-0.189D+00
 Coeff-Com:  0.161D+00 0.107D+01
 Coeff:     -0.178D-04 0.355D-04-0.724D-04-0.848D-04 0.346D-04 0.703D-03
 Coeff:      0.489D-03-0.107D-02-0.823D-03 0.100D-02 0.513D-02-0.235D-02
 Coeff:     -0.150D-01-0.133D-02 0.269D-01 0.186D-01-0.701D-01-0.189D+00
 Coeff:      0.161D+00 0.107D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.32D-08 MaxDP=2.98D-06 DE=-1.26D-10 OVMax= 1.12D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40857611792     Delta-E=       -0.000000000124 Rises=F Damp=F
 DIIS: error= 4.99D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40857611792     IErMin=20 ErrMin= 4.99D-08
 ErrMax= 4.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 1.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.740D-07-0.541D-05-0.457D-05 0.570D-04 0.127D-03 0.214D-03
 Coeff-Com: -0.671D-03-0.690D-05 0.384D-03 0.264D-02 0.323D-02-0.551D-02
 Coeff-Com: -0.671D-02 0.381D-02 0.158D-01 0.343D-01-0.884D-01-0.344D+00
 Coeff-Com:  0.631D-01 0.132D+01
 Coeff:      0.740D-07-0.541D-05-0.457D-05 0.570D-04 0.127D-03 0.214D-03
 Coeff:     -0.671D-03-0.690D-05 0.384D-03 0.264D-02 0.323D-02-0.551D-02
 Coeff:     -0.671D-02 0.381D-02 0.158D-01 0.343D-01-0.884D-01-0.344D+00
 Coeff:      0.631D-01 0.132D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.66D-08 MaxDP=1.15D-05 DE=-1.24D-10 OVMax= 1.43D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.95D-08    CP:  1.00D+00
 E= -2900.40857611791     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 3.99D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40857611792     IErMin=20 ErrMin= 3.99D-08
 ErrMax= 3.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-13 BMatP= 1.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04-0.235D-05-0.137D-03-0.464D-03 0.449D-03 0.405D-03
 Coeff-Com:  0.270D-03-0.140D-02-0.363D-02 0.632D-02 0.139D-01-0.323D-02
 Coeff-Com: -0.298D-01-0.171D-01 0.927D-01 0.214D+00-0.241D+00-0.128D+01
 Coeff-Com:  0.307D-01 0.222D+01
 Coeff:      0.137D-04-0.235D-05-0.137D-03-0.464D-03 0.449D-03 0.405D-03
 Coeff:      0.270D-03-0.140D-02-0.363D-02 0.632D-02 0.139D-01-0.323D-02
 Coeff:     -0.298D-01-0.171D-01 0.927D-01 0.214D+00-0.241D+00-0.128D+01
 Coeff:      0.307D-01 0.222D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.14D-08 MaxDP=9.85D-06 DE= 9.09D-12 OVMax= 3.19D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.65D-08    CP:  1.00D+00  2.23D+00
 E= -2900.40857611800     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 1.89D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40857611800     IErMin=20 ErrMin= 1.89D-08
 ErrMax= 1.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 7.36D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.352D-05-0.100D-04 0.680D-04-0.242D-03 0.362D-03-0.188D-03
 Coeff-Com:  0.150D-03-0.582D-03-0.292D-02-0.271D-03 0.435D-02 0.430D-02
 Coeff-Com: -0.555D-02-0.384D-01 0.391D-02 0.236D+00 0.239D+00-0.726D+00
 Coeff-Com: -0.468D+00 0.175D+01
 Coeff:      0.352D-05-0.100D-04 0.680D-04-0.242D-03 0.362D-03-0.188D-03
 Coeff:      0.150D-03-0.582D-03-0.292D-02-0.271D-03 0.435D-02 0.430D-02
 Coeff:     -0.555D-02-0.384D-01 0.391D-02 0.236D+00 0.239D+00-0.726D+00
 Coeff:     -0.468D+00 0.175D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.05D-08 MaxDP=9.86D-06 DE=-9.28D-11 OVMax= 2.25D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.78D-08    CP:  1.00D+00  2.46D+00  1.79D+00
 E= -2900.40857611789     Delta-E=        0.000000000109 Rises=F Damp=F
 DIIS: error= 3.51D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40857611800     IErMin=20 ErrMin= 3.51D-09
 ErrMax= 3.51D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 1.99D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.459D-05 0.450D-04-0.567D-04 0.130D-04-0.499D-04 0.134D-03
 Coeff-Com:  0.279D-03-0.119D-02-0.166D-02 0.109D-02 0.439D-02 0.126D-02
 Coeff-Com: -0.177D-01-0.291D-01 0.658D-01 0.218D+00-0.942D-01-0.402D+00
 Coeff-Com:  0.210D+00 0.104D+01
 Coeff:      0.459D-05 0.450D-04-0.567D-04 0.130D-04-0.499D-04 0.134D-03
 Coeff:      0.279D-03-0.119D-02-0.166D-02 0.109D-02 0.439D-02 0.126D-02
 Coeff:     -0.177D-01-0.291D-01 0.658D-01 0.218D+00-0.942D-01-0.402D+00
 Coeff:      0.210D+00 0.104D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.10D-09 MaxDP=8.59D-07 DE= 1.09D-10 OVMax= 4.94D-07

 Error on total polarization charges =  0.01490
 SCF Done:  E(UBHandHLYP) =  -2900.40857612     A.U. after   24 cycles
            NFock= 24  Conv=0.61D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890796138696D+03 PE=-1.074834082100D+04 EE= 3.016445077981D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon Jun  7 18:17:40 2021, MaxMem=  4294967296 cpu:      5207.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.15718758D+03


 **** Warning!!: The largest beta MO coefficient is  0.15795471D+03

 Leave Link  801 at Mon Jun  7 18:17:40 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon Jun  7 18:17:43 2021, MaxMem=  4294967296 cpu:        43.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun  7 18:17:43 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun  7 18:24:59 2021, MaxMem=  4294967296 cpu:      6921.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.86D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.05D+01 6.66D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.54D-01 7.01D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.01D-03 3.92D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.13D-05 5.57D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.67D-07 4.08D-05.
     97 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.16D-09 2.35D-06.
     33 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.60D-11 1.79D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.20D-13 1.77D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 2.08D-15 2.01D-09.
      3 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 5.38D-15 5.07D-09.
      1 vectors produced by pass 11 Test12= 5.87D-14 1.00D-09 XBig12= 2.33D-15 3.41D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   753 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.80 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jun  7 18:57:31 2021, MaxMem=  4294967296 cpu:     31192.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Mon Jun  7 18:57:48 2021, MaxMem=  4294967296 cpu:       255.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jun  7 18:57:48 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jun  7 19:03:06 2021, MaxMem=  4294967296 cpu:      5068.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-9.72286459D-01 6.14899293D+00 1.38214061D+00
 Polarizability= 1.95172671D+02 9.40492729D-01 1.66941892D+02
                -2.34809432D+00 2.71512756D+00 1.65271381D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000382088   -0.000056536   -0.000143860
      2        6           0.000124008    0.000109441   -0.000334198
      3        6           0.000019543    0.000116758   -0.000032630
      4        1          -0.000053614    0.000060235   -0.000003616
      5        1          -0.000149158   -0.000085587    0.000181537
      6        1          -0.000061415    0.000216030   -0.000115637
      7        7          -0.000039294   -0.000215605    0.000547106
      8        1          -0.000090734    0.000092843   -0.000006288
      9        1          -0.000133724   -0.000216165   -0.000135391
     10        1           0.000123241    0.000057268   -0.000135698
     11        8           0.000008604   -0.000065299    0.000054904
     12        1           0.000169872   -0.000419123    0.000277729
     13        8          -0.000407499    0.000196836    0.000080652
     14       29          -0.000210561   -0.000038961   -0.000085833
     15       17           0.000282312    0.000068871    0.000085648
     16        6          -0.000458584   -0.000430763   -0.000164758
     17        6          -0.000049859   -0.000161250   -0.000008187
     18        6          -0.000124634    0.000045743   -0.000112122
     19        1          -0.000009257    0.000001756    0.000006278
     20        1           0.000368204    0.000363838   -0.000192198
     21        1           0.000003864   -0.000025005    0.000026057
     22        7          -0.000379711    0.000228499    0.000169028
     23        1           0.000077889    0.000008986    0.000126187
     24        1           0.000089108    0.000005409   -0.000272301
     25        1           0.000202005   -0.000109169    0.000061180
     26        8          -0.000285300   -0.000044646    0.000197209
     27        1          -0.000021978    0.000061126   -0.000004665
     28        8           0.000948552    0.000317551   -0.000098822
     29        8          -0.000132691    0.000001553   -0.000005074
     30        8          -0.000343216   -0.000162538   -0.000082432
     31        1           0.000048582    0.000052709    0.000018452
     32        1           0.000113928    0.000128926    0.000122563
     33        1          -0.000035927   -0.000062066   -0.000018086
     34        1           0.000025358   -0.000041664   -0.000002733
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000948552 RMS     0.000201062
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jun  7 19:03:07 2021, MaxMem=  4294967296 cpu:         8.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000846574 RMS     0.000195198
 Search for a local minimum.
 Step number   3 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19520D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.98654.
 Iteration  1 RMS(Cart)=  0.06701635 RMS(Int)=  0.00121063
 Iteration  2 RMS(Cart)=  0.00224141 RMS(Int)=  0.00000231
 Iteration  3 RMS(Cart)=  0.00000099 RMS(Int)=  0.00000212
 ITry= 1 IFail=0 DXMaxC= 3.14D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86755   0.00017   0.00015   0.00000   0.00015   2.86770
    R2        2.46460  -0.00026  -0.00069   0.00000  -0.00069   2.46390
    R3        2.30358  -0.00047   0.00007   0.00000   0.00007   2.30365
    R4        2.88088   0.00023   0.00012   0.00000   0.00012   2.88099
    R5        2.77444   0.00022  -0.00017   0.00000  -0.00017   2.77428
    R6        2.05737   0.00008   0.00028   0.00000   0.00028   2.05765
    R7        2.04884   0.00005   0.00004   0.00000   0.00004   2.04888
    R8        2.05183   0.00017   0.00029   0.00000   0.00029   2.05212
    R9        2.05125   0.00015   0.00027   0.00000   0.00027   2.05152
   R10        1.92010  -0.00019  -0.00068   0.00000  -0.00068   1.91942
   R11        1.91181  -0.00017  -0.00022   0.00000  -0.00022   1.91158
   R12        3.83907   0.00006   0.00275   0.00000   0.00275   3.84182
   R13        3.75325   0.00009   0.00427   0.00000   0.00427   3.75752
   R14        1.81331  -0.00031  -0.00007   0.00000  -0.00007   1.81324
   R15        3.85442  -0.00014  -0.01025   0.00000  -0.01026   3.84417
   R16        4.65082  -0.00001   0.01844   0.00000   0.01844   4.66926
   R17        3.85687  -0.00036  -0.00375   0.00000  -0.00374   3.85313
   R18        3.82698   0.00022  -0.00338   0.00000  -0.00339   3.82359
   R19        2.84715   0.00019   0.00045   0.00000   0.00045   2.84760
   R20        2.45679  -0.00036   0.00025   0.00000   0.00025   2.45703
   R21        2.31200  -0.00065  -0.00123   0.00000  -0.00123   2.31077
   R22        2.88691   0.00045  -0.00063   0.00000  -0.00063   2.88628
   R23        2.77252   0.00020   0.00132   0.00000   0.00132   2.77384
   R24        2.05195   0.00012   0.00060   0.00000   0.00060   2.05255
   R25        2.04965   0.00001   0.00003   0.00000   0.00003   2.04969
   R26        2.05390  -0.00024  -0.00110   0.00000  -0.00110   2.05279
   R27        2.04815  -0.00002  -0.00022   0.00000  -0.00022   2.04793
   R28        1.92589  -0.00023  -0.00017   0.00000  -0.00017   1.92572
   R29        1.91674  -0.00015  -0.00019   0.00000  -0.00019   1.91655
   R30        3.65823   0.00002  -0.00459   0.00000  -0.00459   3.65364
   R31        3.87738   0.00005   0.00708   0.00000   0.00708   3.88445
   R32        1.82100  -0.00004  -0.00002   0.00000  -0.00002   1.82098
   R33        1.80768   0.00005   0.00001   0.00000   0.00001   1.80769
   R34        1.80762  -0.00005  -0.00006   0.00000  -0.00006   1.80756
   R35        1.82350  -0.00018   0.00036   0.00000   0.00036   1.82386
   R36        1.80488   0.00000   0.00007   0.00000   0.00007   1.80495
    A1        2.09151   0.00014   0.00148   0.00000   0.00148   2.09299
    A2        2.12248   0.00016  -0.00101   0.00000  -0.00101   2.12147
    A3        2.06863  -0.00030  -0.00053   0.00000  -0.00053   2.06809
    A4        1.98695   0.00024   0.00269   0.00000   0.00269   1.98964
    A5        1.87942  -0.00028  -0.00081   0.00000  -0.00081   1.87861
    A6        1.83209   0.00011  -0.00223   0.00000  -0.00223   1.82985
    A7        1.97067   0.00007   0.00099   0.00000   0.00099   1.97165
    A8        1.90705  -0.00031  -0.00113   0.00000  -0.00113   1.90592
    A9        1.87986   0.00018   0.00016   0.00000   0.00015   1.88002
   A10        1.89881  -0.00002  -0.00065   0.00000  -0.00065   1.89816
   A11        1.94068   0.00031   0.00200   0.00000   0.00200   1.94269
   A12        1.95858  -0.00016  -0.00065   0.00000  -0.00065   1.95793
   A13        1.89927  -0.00011  -0.00068   0.00000  -0.00068   1.89859
   A14        1.86703  -0.00004  -0.00126   0.00000  -0.00126   1.86577
   A15        1.89724   0.00001   0.00109   0.00000   0.00109   1.89833
   A16        1.92971   0.00012   0.00016   0.00000   0.00016   1.92987
   A17        1.92417  -0.00002   0.00050   0.00000   0.00050   1.92467
   A18        1.95990   0.00004  -0.00278   0.00000  -0.00279   1.95711
   A19        1.86920  -0.00006   0.00113   0.00000   0.00113   1.87033
   A20        1.94288  -0.00016  -0.00037   0.00000  -0.00036   1.94252
   A21        1.83356   0.00007   0.00163   0.00000   0.00163   1.83519
   A22        2.80668   0.00004  -0.01181   0.00000  -0.01180   2.79488
   A23        1.98741  -0.00020  -0.00010   0.00000  -0.00010   1.98730
   A24        2.00311   0.00012   0.00208   0.00000   0.00208   2.00519
   A25        1.40920  -0.00008   0.00164   0.00000   0.00164   1.41084
   A26        1.70960   0.00006  -0.00247   0.00000  -0.00247   1.70713
   A27        1.73508   0.00010   0.00123   0.00000   0.00123   1.73632
   A28        2.83346   0.00007   0.00004   0.00000   0.00004   2.83350
   A29        1.72904   0.00007  -0.01573   0.00000  -0.01573   1.71332
   A30        2.69442   0.00024   0.03309   0.00000   0.03309   2.72751
   A31        1.59012   0.00016   0.00343   0.00000   0.00343   1.59354
   A32        1.85407  -0.00031  -0.01725   0.00000  -0.01725   1.83682
   A33        1.72416  -0.00010   0.00272   0.00000   0.00272   1.72688
   A34        1.41761  -0.00010   0.00337   0.00000   0.00337   1.42098
   A35        2.00787  -0.00001  -0.00181   0.00000  -0.00181   2.00606
   A36        2.13321   0.00021   0.00341   0.00000   0.00341   2.13662
   A37        2.14175  -0.00020  -0.00148   0.00000  -0.00148   2.14027
   A38        1.91006   0.00018   0.00532   0.00000   0.00532   1.91538
   A39        1.87307  -0.00032   0.00407   0.00000   0.00408   1.87715
   A40        1.88266   0.00007  -0.00550   0.00000  -0.00550   1.87715
   A41        1.94816   0.00041   0.00440   0.00000   0.00440   1.95255
   A42        1.90875  -0.00032  -0.00301   0.00000  -0.00301   1.90574
   A43        1.93956  -0.00003  -0.00538   0.00000  -0.00538   1.93418
   A44        1.90516  -0.00012  -0.00043   0.00000  -0.00043   1.90473
   A45        1.93452   0.00076   0.00167   0.00000   0.00167   1.93619
   A46        1.93028  -0.00019  -0.00093   0.00000  -0.00093   1.92935
   A47        1.89915  -0.00023  -0.00011   0.00000  -0.00011   1.89904
   A48        1.89233   0.00003   0.00028   0.00000   0.00028   1.89262
   A49        1.90165  -0.00027  -0.00050   0.00000  -0.00050   1.90115
   A50        1.92760   0.00021   0.01068   0.00000   0.01069   1.93828
   A51        1.86647  -0.00048  -0.00185   0.00000  -0.00185   1.86462
   A52        1.93544   0.00017  -0.00440   0.00000  -0.00439   1.93105
   A53        1.92209   0.00009  -0.00355   0.00000  -0.00355   1.91855
   A54        1.93754  -0.00018   0.00087   0.00000   0.00086   1.93840
   A55        1.87262   0.00017  -0.00236   0.00000  -0.00236   1.87026
   A56        2.74844  -0.00026  -0.00981   0.00000  -0.00980   2.73864
   A57        1.93911  -0.00002  -0.00010   0.00000  -0.00010   1.93901
   A58        1.98458   0.00003   0.00354   0.00000   0.00355   1.98812
   A59        1.33159   0.00010   0.00675   0.00000   0.00674   1.33833
   A60        2.04346  -0.00007   0.00814   0.00000   0.00814   2.05161
   A61        2.07262   0.00007  -0.00755   0.00000  -0.00755   2.06507
   A62        2.05747  -0.00003   0.00042   0.00000   0.00041   2.05788
   A63        2.08159  -0.00006  -0.00618   0.00000  -0.00617   2.07542
   A64        1.84988   0.00000  -0.00024   0.00000  -0.00024   1.84964
   A65        1.62376   0.00011  -0.00970   0.00000  -0.00970   1.61406
   A66        2.13905   0.00002  -0.00548   0.00000  -0.00548   2.13358
   A67        1.86188   0.00003  -0.00065   0.00000  -0.00065   1.86123
   A68        2.98813  -0.00085   0.01216   0.00000   0.01216   3.00029
   A69        2.95360  -0.00022   0.01039   0.00000   0.01038   2.96398
    D1        0.78993  -0.00038  -0.01976   0.00000  -0.01976   0.77017
    D2        2.98886  -0.00033  -0.01717   0.00000  -0.01717   2.97169
    D3       -1.29480  -0.00020  -0.01839   0.00000  -0.01839  -1.31319
    D4       -2.38850  -0.00023  -0.02172   0.00000  -0.02172  -2.41022
    D5       -0.18957  -0.00018  -0.01913   0.00000  -0.01913  -0.20870
    D6        1.80996  -0.00005  -0.02036   0.00000  -0.02036   1.78960
    D7       -0.02987  -0.00025  -0.00773   0.00000  -0.00773  -0.03760
    D8       -3.13576  -0.00041  -0.00581   0.00000  -0.00581  -3.14157
    D9       -0.02792   0.00011   0.02103   0.00000   0.02103  -0.00689
   D10        3.07730   0.00027   0.01913   0.00000   0.01913   3.09643
   D11        3.11243  -0.00002  -0.00361   0.00000  -0.00361   3.10882
   D12        1.02099  -0.00006  -0.00358   0.00000  -0.00358   1.01741
   D13       -1.10829  -0.00018  -0.00598   0.00000  -0.00598  -1.11427
   D14        0.96246   0.00012  -0.00546   0.00000  -0.00546   0.95701
   D15       -1.12897   0.00008  -0.00543   0.00000  -0.00543  -1.13440
   D16        3.02493  -0.00004  -0.00782   0.00000  -0.00783   3.01711
   D17       -1.12908   0.00006  -0.00551   0.00000  -0.00551  -1.13460
   D18        3.06266   0.00001  -0.00548   0.00000  -0.00548   3.05718
   D19        0.93338  -0.00011  -0.00788   0.00000  -0.00788   0.92550
   D20        2.48763   0.00006   0.00396   0.00000   0.00396   2.49159
   D21       -1.73200   0.00005   0.00577   0.00000   0.00577  -1.72623
   D22        0.30608   0.00015   0.00639   0.00000   0.00639   0.31246
   D23       -1.58703   0.00021   0.00753   0.00000   0.00753  -1.57949
   D24        0.47653   0.00019   0.00934   0.00000   0.00934   0.48587
   D25        2.51460   0.00030   0.00996   0.00000   0.00996   2.52456
   D26        0.52009  -0.00001   0.00684   0.00000   0.00684   0.52693
   D27        2.58365  -0.00003   0.00865   0.00000   0.00865   2.59230
   D28       -1.66147   0.00008   0.00927   0.00000   0.00927  -1.65219
   D29       -2.21282  -0.00007   0.00248   0.00000   0.00248  -2.21034
   D30        1.97354  -0.00008   0.00109   0.00000   0.00109   1.97463
   D31       -0.02164  -0.00005  -0.00130   0.00000  -0.00130  -0.02295
   D32       -0.26427  -0.00012   0.00170   0.00000   0.00170  -0.26257
   D33       -1.97395  -0.00017   0.01719   0.00000   0.01719  -1.95677
   D34        2.42405   0.00012   0.03530   0.00000   0.03530   2.45935
   D35        0.84238   0.00010   0.02026   0.00000   0.02026   0.86264
   D36       -2.43857  -0.00019   0.00387   0.00000   0.00387  -2.43469
   D37        2.13494  -0.00024   0.01936   0.00000   0.01936   2.15429
   D38        0.24976   0.00005   0.03747   0.00000   0.03747   0.28723
   D39       -1.33192   0.00003   0.02243   0.00000   0.02243  -1.30949
   D40        1.82736  -0.00007   0.00180   0.00000   0.00180   1.82916
   D41        0.11767  -0.00012   0.01729   0.00000   0.01729   0.13496
   D42       -1.76751   0.00016   0.03540   0.00000   0.03540  -1.73211
   D43        2.93400   0.00015   0.02037   0.00000   0.02036   2.95437
   D44       -0.13274   0.00002  -0.02425   0.00000  -0.02425  -0.15699
   D45       -2.13254   0.00001  -0.02759   0.00000  -0.02759  -2.16013
   D46        1.89383   0.00000  -0.02797   0.00000  -0.02797   1.86586
   D47        0.16547   0.00001  -0.01224   0.00000  -0.01224   0.15323
   D48        1.85248   0.00006  -0.01226   0.00000  -0.01226   1.84022
   D49       -1.44863  -0.00005  -0.01668   0.00000  -0.01668  -1.46531
   D50       -2.70144  -0.00001  -0.00969   0.00000  -0.00969  -2.71113
   D51       -2.49652  -0.00012  -0.05152   0.00000  -0.05152  -2.54804
   D52        1.69522  -0.00007  -0.05216   0.00000  -0.05216   1.64306
   D53       -0.34109  -0.00008  -0.04596   0.00000  -0.04595  -0.38705
   D54       -0.95720  -0.00006  -0.04129   0.00000  -0.04129  -0.99849
   D55       -3.04865   0.00000  -0.04192   0.00000  -0.04192  -3.09057
   D56        1.19823  -0.00002  -0.03572   0.00000  -0.03572   1.16250
   D57        2.02029  -0.00016  -0.04541   0.00000  -0.04541   1.97488
   D58       -0.07116  -0.00010  -0.04605   0.00000  -0.04605  -0.11721
   D59       -2.10747  -0.00011  -0.03985   0.00000  -0.03985  -2.14732
   D60        0.33319  -0.00006  -0.05122   0.00000  -0.05122   0.28196
   D61       -1.75826   0.00000  -0.05186   0.00000  -0.05186  -1.81012
   D62        2.48861  -0.00002  -0.04566   0.00000  -0.04566   2.44295
   D63        1.45586   0.00008   0.04441   0.00000   0.04441   1.50027
   D64        2.53747   0.00027   0.06249   0.00000   0.06249   2.59997
   D65       -2.01172   0.00036   0.04724   0.00000   0.04724  -1.96448
   D66       -0.17551   0.00005   0.02976   0.00000   0.02975  -0.14576
   D67        1.30147  -0.00035  -0.04863   0.00000  -0.04863   1.25284
   D68       -2.86483   0.00007  -0.03768   0.00000  -0.03768  -2.90251
   D69       -0.77362  -0.00011  -0.04480   0.00000  -0.04480  -0.81842
   D70       -1.81216  -0.00051  -0.05399   0.00000  -0.05399  -1.86615
   D71        0.30472  -0.00010  -0.04303   0.00000  -0.04303   0.26168
   D72        2.39593  -0.00027  -0.05016   0.00000  -0.05016   2.34578
   D73       -3.10258  -0.00003  -0.00585   0.00000  -0.00586  -3.10844
   D74        0.01090   0.00014  -0.00040   0.00000  -0.00040   0.01050
   D75       -0.02879  -0.00003  -0.00035   0.00000  -0.00035  -0.02915
   D76       -3.14028  -0.00021  -0.00612   0.00000  -0.00612   3.13678
   D77       -3.09581   0.00006   0.00275   0.00000   0.00275  -3.09306
   D78        1.09582  -0.00005   0.00212   0.00000   0.00213   1.09795
   D79       -1.01526  -0.00009   0.00226   0.00000   0.00226  -1.01300
   D80        1.11654   0.00008  -0.00856   0.00000  -0.00856   1.10798
   D81       -0.97501  -0.00003  -0.00919   0.00000  -0.00919  -0.98420
   D82       -3.08609  -0.00007  -0.00905   0.00000  -0.00905  -3.09515
   D83       -1.03696   0.00006  -0.00257   0.00000  -0.00258  -1.03954
   D84       -3.12851  -0.00005  -0.00320   0.00000  -0.00320  -3.13171
   D85        1.04359  -0.00009  -0.00306   0.00000  -0.00306   1.04052
   D86       -0.41027   0.00011   0.06138   0.00000   0.06138  -0.34889
   D87        1.64733  -0.00029   0.06345   0.00000   0.06345   1.71078
   D88       -2.56449  -0.00013   0.05880   0.00000   0.05880  -2.50568
   D89        1.68248   0.00038   0.07318   0.00000   0.07318   1.75565
   D90       -2.54310  -0.00002   0.07524   0.00000   0.07524  -2.46786
   D91       -0.47174   0.00013   0.07060   0.00000   0.07060  -0.40114
   D92       -2.46478   0.00024   0.06856   0.00000   0.06856  -2.39622
   D93       -0.40718  -0.00016   0.07063   0.00000   0.07063  -0.33655
   D94        1.66419  -0.00001   0.06599   0.00000   0.06599   1.73018
   D95        0.09325   0.00004   0.03062   0.00000   0.03063   0.12388
   D96        1.99623   0.00000   0.02517   0.00000   0.02517   2.02140
   D97       -1.93402   0.00016   0.01670   0.00000   0.01670  -1.91733
   D98       -0.03105   0.00012   0.01125   0.00000   0.01124  -0.01980
   D99        2.13841  -0.00024   0.02694   0.00000   0.02694   2.16535
   D100      -2.24180  -0.00028   0.02149   0.00000   0.02149  -2.22031
   D101       0.39498  -0.00014   0.02971   0.00000   0.02971   0.42469
   D102       2.54469   0.00013   0.04092   0.00000   0.04092   2.58561
   D103      -1.63754   0.00024   0.03562   0.00000   0.03562  -1.60192
   D104      -0.16234   0.00018   0.00296   0.00000   0.00296  -0.15938
   D105       1.82120   0.00015   0.01535   0.00000   0.01535   1.83654
   D106      -2.17862   0.00005   0.00820   0.00000   0.00820  -2.17043
         Item               Value     Threshold  Converged?
 Maximum Force            0.000847     0.000450     NO 
 RMS     Force            0.000195     0.000300     YES
 Maximum Displacement     0.314310     0.001800     NO 
 RMS     Displacement     0.066792     0.001200     NO 
 Predicted change in Energy=-1.479768D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun  7 19:03:08 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.585697   -0.295728   -1.152892
      2          6           0       -2.740362    0.778745   -0.092486
      3          6           0       -4.064768    0.720775    0.660413
      4          1           0       -4.071415    1.499649    1.414634
      5          1           0       -4.199415   -0.239832    1.148635
      6          1           0       -4.914381    0.904079    0.009931
      7          7           0       -1.573221    0.699562    0.794520
      8          1           0       -2.679133    1.719394   -0.637507
      9          1           0       -1.280662    1.628392    1.083230
     10          1           0       -1.805270    0.185270    1.634118
     11          8           0       -3.577995   -0.566164   -1.954273
     12          1           0       -4.371633   -0.057638   -1.774756
     13          8           0       -1.534816   -0.894288   -1.305970
     14         29           0       -0.036920   -0.329012   -0.051009
     15         17           0       -0.078798   -2.290277    1.451277
     16          6           0        2.407559   -0.328980   -1.323570
     17          6           0        2.599388    0.849122   -0.403802
     18          6           0        2.575238    2.144487   -1.212665
     19          1           0        2.763067    2.981580   -0.548997
     20          1           0        1.609859    2.285953   -1.690222
     21          1           0        3.345806    2.131501   -1.974572
     22          7           0        1.526040    0.809038    0.596650
     23          1           0        3.571543    0.741136    0.068434
     24          1           0        1.867655    0.379884    1.455479
     25          1           0        1.213326    1.744322    0.833388
     26          8           0        3.423297   -0.597636   -2.089493
     27          1           0        3.230706   -1.339559   -2.673464
     28          8           0        1.365327   -0.967327   -1.362583
     29          8           0       -0.114356    3.206939    1.402027
     30          8           0        2.292393   -0.773008    2.948316
     31          1           0       -0.056559    3.540863    2.296575
     32          1           0        1.655128   -1.441283    2.667599
     33          1           0        3.135436   -1.215007    3.027115
     34          1           0       -0.225556    3.973906    0.841377
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517523   0.000000
     3  C    2.551275   1.524555   0.000000
     4  H    3.467410   2.136075   1.084223   0.000000
     5  H    2.811447   2.169497   1.085936   1.764351   0.000000
     6  H    2.866089   2.180036   1.085619   1.743126   1.765320
     7  N    2.410005   1.468083   2.495244   2.695488   2.811539
     8  H    2.082083   1.088860   2.145186   2.489583   3.056162
     9  H    3.225771   2.057895   2.958680   2.813308   3.466073
    10  H    2.933914   2.051286   2.517976   2.628912   2.479585
    11  O    1.303842   2.444721   2.954613   3.982535   3.181304
    12  H    1.906035   2.488095   2.574906   3.561950   2.934121
    13  O    1.219039   2.392681   3.588279   4.423455   3.681506
    14  Cu   2.776962   2.921890   4.222763   4.665754   4.332836
    15  Cl   4.128494   4.345806   5.057654   5.505077   4.612527
    16  C    4.996283   5.407745   6.850488   7.267651   7.054917
    17  C    5.362548   5.349280   6.749815   6.944747   7.058301
    18  C    5.709069   5.601397   7.044505   7.176107   7.560201
    19  H    6.301961   5.945469   7.293369   7.263753   7.857201
    20  H    4.955451   4.873280   6.338506   6.521908   6.941640
    21  H    6.461372   6.512575   7.990614   8.179311   8.503412
    22  N    4.603020   4.321807   5.591869   5.698908   5.846850
    23  H    6.362259   6.314068   7.659250   7.797590   7.906765
    24  H    5.205036   4.877408   5.995163   6.043848   6.106353
    25  H    4.747598   4.173874   5.379204   5.322236   5.773561
    26  O    6.089037   6.623681   8.085252   8.535117   8.289707
    27  H    6.101825   6.841221   8.281525   8.837116   8.427606
    28  O    4.013179   4.638814   6.035573   6.584609   6.148319
    29  O    4.990373   3.876287   4.726178   4.309677   5.350902
    30  O    6.390889   6.081368   6.919493   6.929300   6.757714
    31  H    5.745850   4.532075   5.166785   4.589493   5.724918
    32  H    5.821773   5.645079   6.435876   6.558376   6.166556
    33  H    7.144851   6.944923   7.822497   7.868173   7.634114
    34  H    5.270404   4.171978   5.035391   4.608818   5.800134
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438133   0.000000
     8  H    2.465816   2.076970   0.000000
     9  H    3.857527   1.015712   2.219220   0.000000
    10  H    3.580677   1.011567   2.877057   1.631347   0.000000
    11  O    2.793857   3.630020   2.786683   4.395479   4.072317
    12  H    2.098710   3.873712   2.704762   4.534852   4.273833
    13  O    4.048108   2.637023   2.930467   3.483789   3.143678
    14  Cu   5.031287   2.033004   3.394295   2.581632   2.496237
    15  Cl   5.971956   3.406430   5.215575   4.115326   3.023652
    16  C    7.543836   4.625020   5.526387   4.819436   5.173036
    17  C    7.525352   4.343847   5.354883   4.227684   4.898452
    18  C    7.689457   4.829733   5.302822   4.517240   5.579566
    19  H    7.973181   5.080949   5.587350   4.565854   5.784033
    20  H    6.882282   4.338500   4.452488   4.059500   5.208380
    21  H    8.583444   5.823672   6.185262   5.568436   6.583620
    22  N    6.467790   3.107500   4.476089   2.964065   3.544440
    23  H    8.487690   5.195915   6.366027   5.035964   5.627653
    24  H    6.954165   3.518336   5.181521   3.407234   3.682413
    25  H    6.239622   2.976219   4.161176   2.509150   3.490520
    26  O    8.728092   5.913158   6.687042   6.094965   6.466539
    27  H    8.864365   6.265991   6.959059   6.578292   6.800104
    28  O    6.694826   4.008327   4.909365   4.440836   4.512359
    29  O    5.502848   2.963831   3.598690   1.988395   3.470381
    30  O    7.961427   4.663718   6.617119   4.691694   4.408656
    31  H    5.981623   3.553790   4.336414   2.574525   3.841464
    32  H    7.464741   4.302775   6.300747   4.533430   3.960821
    33  H    8.854009   5.551711   7.473244   5.600494   5.320882
    34  H    5.665706   3.541148   3.645541   2.583250   4.180634
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959524   0.000000
    13  O    2.168535   2.994540   0.000000
    14  Cu   4.027141   4.672760   2.034246   0.000000
    15  Cl   5.178294   5.815531   3.416313   2.470866   0.000000
    16  C    6.023363   6.799606   3.982739   2.755882   4.210514
    17  C    6.524344   7.162183   4.576574   2.909052   4.524359
    18  C    6.764606   7.309194   5.112280   3.780346   5.814433
    19  H    7.400700   7.851323   5.836708   4.364395   6.314251
    20  H    5.926055   6.424782   4.488938   3.498135   5.801936
    21  H    7.430803   8.024409   5.781255   4.604026   6.558695
    22  N    5.869376   6.415391   3.986242   2.038987   3.593278
    23  H    7.544288   8.193256   5.535206   3.765700   4.942339
    24  H    6.494346   7.039500   4.563544   2.529713   3.304309
    25  H    6.005510   6.421934   4.369371   2.577593   4.281280
    26  O    7.002668   7.819948   5.028399   4.025006   5.259919
    27  H    6.890123   7.761866   4.977802   4.309971   5.373097
    28  O    4.994744   5.823241   2.901616   2.023356   3.428339
    29  O    6.123549   6.234888   5.115762   3.823645   5.497552
    30  O    7.651119   8.199293   5.723740   3.823452   3.188381
    31  H    6.880254   6.938646   5.902045   4.526309   5.892132
    32  H    7.036555   7.613858   5.124861   3.389838   2.281825
    33  H    8.384831   8.986298   6.378851   4.508179   3.737749
    34  H    6.298154   6.347241   5.479469   4.398527   6.295515
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506883   0.000000
    18  C    2.481623   1.527355   0.000000
    19  H    3.418502   2.143654   1.084648   0.000000
    20  H    2.758376   2.167609   1.086292   1.765271   0.000000
    21  H    2.712578   2.160776   1.083718   1.759114   1.765849
    22  N    2.399876   1.467851   2.481504   2.750033   2.723617
    23  H    2.106581   1.086165   2.145515   2.460579   3.054102
    24  H    2.918407   2.052448   3.276201   3.404190   3.687140
    25  H    3.221373   2.062327   2.490235   2.417332   2.611362
    26  O    1.300207   2.369280   3.001211   3.952192   3.429732
    27  H    1.876447   3.215626   3.834337   4.837798   4.091240
    28  O    1.222807   2.396175   3.342117   4.267256   3.278868
    29  O    5.127539   4.023025   3.898633   3.483797   3.658298
    30  O    4.296444   3.736609   5.089749   5.152637   5.598137
    31  H    5.844058   4.646672   4.603367   4.044794   4.499589
    32  H    4.211032   3.946021   5.362909   5.579940   5.734539
    33  H    4.499256   4.039699   5.438360   5.526172   6.069380
    34  H    5.489546   4.392614   3.925597   3.442341   3.553439
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416378   0.000000
    23  H    2.481521   2.113695   0.000000
    24  H    4.125329   1.019049   2.226574   0.000000
    25  H    3.547114   1.014195   2.674459   1.636104   0.000000
    26  O    2.732655   3.576825   2.543803   3.992793   4.348790
    27  H    3.542592   4.268020   3.458824   4.675742   5.087057
    28  O    3.728212   2.649509   3.135928   3.163667   3.492626
    29  O    4.952849   3.014874   4.630822   3.453037   2.055563
    30  O    5.812115   2.936069   3.496081   1.933423   3.460384
    31  H    5.639599   3.585698   5.095705   3.794974   2.642174
    32  H    6.096960   3.060953   3.897596   2.197965   3.702377
    33  H    6.021648   3.548813   3.573580   2.573127   4.155066
    34  H    4.907000   3.625517   5.046405   4.204242   2.653580
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963619   0.000000
    28  O    2.213664   2.310109   0.000000
    29  O    6.259432   6.962019   5.220827   0.000000
    30  O    5.166161   5.727637   4.413736   4.901370   0.000000
    31  H    6.962339   7.702331   5.977874   0.956588   4.954980
    32  H    5.144714   5.569537   4.068290   5.132126   0.965143
    33  H    5.161752   5.702734   4.739629   5.723257   0.955141
    34  H    6.542409   7.247949   5.639516   0.956521   5.771694
                   31         32         33         34
    31  H    0.000000
    32  H    5.281033   0.000000
    33  H    5.774151   1.540053   0.000000
    34  H    1.527641   6.016338   6.557327   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.69D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.586093   -0.289087   -1.154442
      2          6           0       -2.740689    0.778895   -0.087489
      3          6           0       -4.064900    0.716114    0.665367
      4          1           0       -4.071500    1.490390    1.424309
      5          1           0       -4.199257   -0.247466    1.147775
      6          1           0       -4.914705    0.903215    0.016218
      7          7           0       -1.573317    0.694532    0.798735
      8          1           0       -2.679760    1.722849   -0.626799
      9          1           0       -1.280852    1.621643    1.093012
     10          1           0       -1.805068    0.175106    1.635249
     11          8           0       -3.578540   -0.554826   -1.957210
     12          1           0       -4.372224   -0.047543   -1.774412
     13          8           0       -1.535144   -0.886517   -1.311412
     14         29           0       -0.037041   -0.328610   -0.053404
     15         17           0       -0.078202   -2.298975    1.436947
     16          6           0        2.407126   -0.320408   -1.326537
     17          6           0        2.598972    0.852118   -0.399675
     18          6           0        2.574394    2.152369   -1.200646
     19          1           0        2.762237    2.985448   -0.531949
     20          1           0        1.608873    2.296562   -1.677099
     21          1           0        3.344778    2.144152   -1.962805
     22          7           0        1.525877    0.805763    0.600777
     23          1           0        3.571262    0.741438    0.071659
     24          1           0        1.867778    0.371460    1.456899
     25          1           0        1.213054    1.739535    0.843270
     26          8           0        3.422724   -0.584223   -2.094327
     27          1           0        3.230122   -1.322618   -2.682748
     28          8           0        1.364998   -0.958693   -1.369175
     29          8           0       -0.114748    3.198433    1.421111
     30          8           0        2.293086   -0.790406    2.942599
     31          1           0       -0.056790    3.526925    2.317657
     32          1           0        1.655871   -1.457077    2.657982
     33          1           0        3.136227   -1.232725    3.018505
     34          1           0       -0.226221    3.968772    0.865159
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4510812      0.2636655      0.2617982
 Leave Link  202 at Mon Jun  7 19:03:08 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.7400569441 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2663
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.32D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.65%
 GePol: Cavity surface area                          =    351.479 Ang**2
 GePol: Cavity volume                                =    360.700 Ang**3
 Leave Link  301 at Mon Jun  7 19:03:08 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.31D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.80D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon Jun  7 19:03:12 2021, MaxMem=  4294967296 cpu:        50.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun  7 19:03:12 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.002900   -0.000070   -0.000120 Ang=  -0.33 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.979853    0.199436    0.003447    0.010089 Ang=  23.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.35D-02
 Max alpha theta=  2.013 degrees.
 Max  beta theta=  2.020 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Leave Link  401 at Mon Jun  7 19:03:15 2021, MaxMem=  4294967296 cpu:        36.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21274707.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2659.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.57D-15 for   2375   1458.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.22D-15 for   2659.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.98D-11 for   1345   1219.
 E= -2900.40877365904    
 DIIS: error= 8.39D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40877365904     IErMin= 1 ErrMin= 8.39D-06
 ErrMax= 8.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   102.901 Goal=   None    Shift=    0.000
 Gap=   223.053 Goal=   None    Shift=    0.000
 RMSDP=1.00D-05 MaxDP=1.51D-03              OVMax= 2.88D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.31D-06    CP:  1.00D+00
 E= -2900.40877367155     Delta-E=       -0.000000012507 Rises=F Damp=F
 DIIS: error= 6.24D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40877367155     IErMin= 2 ErrMin= 6.24D-07
 ErrMax= 6.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 1.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.383D-01 0.962D+00
 Coeff:      0.383D-01 0.962D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=1.94D-04 DE=-1.25D-08 OVMax= 7.82D-06

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  1.00D+00  9.72D-01
 E= -2900.40877367168     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 7.96D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40877367168     IErMin= 2 ErrMin= 6.24D-07
 ErrMax= 7.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 3.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-02 0.510D+00 0.494D+00
 Coeff:     -0.367D-02 0.510D+00 0.494D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.18D-07 MaxDP=1.18D-04 DE=-1.31D-10 OVMax= 5.27D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.18D-07    CP:  1.00D+00  9.75D-01  1.00D+00
 E= -2900.40877367244     Delta-E=       -0.000000000760 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40877367244     IErMin= 4 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 3.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.361D-02 0.150D+00 0.194D+00 0.660D+00
 Coeff:     -0.361D-02 0.150D+00 0.194D+00 0.660D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.62D-07 MaxDP=4.99D-05 DE=-7.60D-10 OVMax= 8.46D-07

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  1.00D+00  9.88D-01  9.99D-01  9.12D-01
 E= -2900.40877367251     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 5.46D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40877367251     IErMin= 5 ErrMin= 5.46D-08
 ErrMax= 5.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 1.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.929D-03-0.220D-03 0.215D-01 0.288D+00 0.692D+00
 Coeff:     -0.929D-03-0.220D-03 0.215D-01 0.288D+00 0.692D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.35D-07 MaxDP=2.41D-05 DE=-7.19D-11 OVMax= 5.82D-07

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.16D-08    CP:  1.00D+00  9.90D-01  9.96D-01  1.01D+00  1.08D+00
 E= -2900.40877367243     Delta-E=        0.000000000084 Rises=F Damp=F
 DIIS: error= 2.46D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -2900.40877367251     IErMin= 6 ErrMin= 2.46D-08
 ErrMax= 2.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 1.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-05-0.188D-01-0.139D-01 0.445D-01 0.351D+00 0.637D+00
 Coeff:      0.178D-05-0.188D-01-0.139D-01 0.445D-01 0.351D+00 0.637D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.97D-08 MaxDP=9.64D-06 DE= 8.37D-11 OVMax= 1.58D-07

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.88D-08    CP:  1.00D+00  9.92D-01  9.99D-01  1.01D+00  1.28D+00
                    CP:  1.22D+00
 E= -2900.40877367233     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 6.24D-09 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 5 EnMin= -2900.40877367251     IErMin= 7 ErrMin= 6.24D-09
 ErrMax= 6.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 3.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-03-0.104D-01-0.978D-02-0.110D-01 0.102D+00 0.267D+00
 Coeff-Com:  0.662D+00
 Coeff:      0.117D-03-0.104D-01-0.978D-02-0.110D-01 0.102D+00 0.267D+00
 Coeff:      0.662D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=2.07D-06 DE= 9.46D-11 OVMax= 1.31D-07

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.90D-09    CP:  1.00D+00  9.92D-01  9.99D-01  1.02D+00  1.33D+00
                    CP:  1.35D+00  1.19D+00
 E= -2900.40877367241     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 5.95D-09 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 5 EnMin= -2900.40877367251     IErMin= 8 ErrMin= 5.95D-09
 ErrMax= 5.95D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-14 BMatP= 2.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.400D-04-0.281D-03-0.686D-03-0.123D-01-0.188D-01-0.144D-01
 Coeff-Com:  0.253D+00 0.793D+00
 Coeff:      0.400D-04-0.281D-03-0.686D-03-0.123D-01-0.188D-01-0.144D-01
 Coeff:      0.253D+00 0.793D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.37D-09 MaxDP=2.43D-06 DE=-7.64D-11 OVMax= 1.52D-07

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.14D-09    CP:  1.00D+00  9.92D-01  9.98D-01  1.02D+00  1.38D+00
                    CP:  1.42D+00  1.37D+00  1.54D+00
 E= -2900.40877367250     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 5.28D-09 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 5 EnMin= -2900.40877367251     IErMin= 9 ErrMin= 5.28D-09
 ErrMax= 5.28D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-14 BMatP= 7.09D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-04 0.299D-02 0.286D-02 0.450D-03-0.327D-01-0.880D-01
 Coeff-Com: -0.142D+00 0.195D+00 0.106D+01
 Coeff:     -0.238D-04 0.299D-02 0.286D-02 0.450D-03-0.327D-01-0.880D-01
 Coeff:     -0.142D+00 0.195D+00 0.106D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.24D-09 MaxDP=1.40D-06 DE=-9.46D-11 OVMax= 2.04D-07

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.33D-09    CP:  1.00D+00  9.93D-01  9.97D-01  1.02D+00  1.41D+00
                    CP:  1.47D+00  1.49D+00  2.01D+00  1.68D+00
 E= -2900.40877367241     Delta-E=        0.000000000092 Rises=F Damp=F
 DIIS: error= 4.63D-09 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 5 EnMin= -2900.40877367251     IErMin=10 ErrMin= 4.63D-09
 ErrMax= 4.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 3.35D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-04-0.132D-02-0.994D-03 0.701D-02 0.307D-01 0.486D-01
 Coeff-Com: -0.728D-01-0.644D+00-0.536D+00 0.217D+01
 Coeff:     -0.145D-04-0.132D-02-0.994D-03 0.701D-02 0.307D-01 0.486D-01
 Coeff:     -0.728D-01-0.644D+00-0.536D+00 0.217D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.59D-09 MaxDP=9.25D-07 DE= 9.19D-11 OVMax= 4.14D-07

 Error on total polarization charges =  0.01490
 SCF Done:  E(UBHandHLYP) =  -2900.40877367     A.U. after   10 cycles
            NFock= 10  Conv=0.56D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890799591030D+03 PE=-1.074446967676D+04 EE= 3.014521255110D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon Jun  7 19:05:35 2021, MaxMem=  4294967296 cpu:      2178.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13365619D+03


 **** Warning!!: The largest beta MO coefficient is  0.13380015D+03

 Leave Link  801 at Mon Jun  7 19:05:36 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon Jun  7 19:05:38 2021, MaxMem=  4294967296 cpu:        32.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun  7 19:05:38 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun  7 19:13:07 2021, MaxMem=  4294967296 cpu:      7076.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.85D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.65D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 6.84D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.01D-03 3.96D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.20D-05 5.48D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.76D-07 4.06D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.21D-09 2.48D-06.
     34 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.62D-11 1.97D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.21D-13 1.64D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 5.58D-15 4.20D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 1.75D-14 1.20D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 3.38D-14
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jun  7 19:45:29 2021, MaxMem=  4294967296 cpu:     30902.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Mon Jun  7 19:45:43 2021, MaxMem=  4294967296 cpu:       220.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jun  7 19:45:43 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jun  7 19:51:05 2021, MaxMem=  4294967296 cpu:      5051.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.62583203D-01 6.20180911D+00-1.09220548D+00
 Polarizability= 1.95988758D+02 1.33771482D-01 1.68022768D+02
                -2.19336814D+00 2.17561779D+00 1.63334297D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000059912   -0.000130816   -0.000076382
      2        6          -0.000119567   -0.000064562   -0.000026879
      3        6           0.000086709    0.000097599    0.000038066
      4        1           0.000047447    0.000016108   -0.000018805
      5        1           0.000034844    0.000016578   -0.000034984
      6        1          -0.000040633   -0.000151003   -0.000079568
      7        7           0.000097724    0.000093429    0.000071799
      8        1          -0.000032039   -0.000007619    0.000027068
      9        1           0.000031679    0.000044562   -0.000061904
     10        1          -0.000056333    0.000039198   -0.000018407
     11        8          -0.000090374    0.000025172    0.000009503
     12        1           0.000167934    0.000043407    0.000032128
     13        8           0.000009382   -0.000012977    0.000082183
     14       29          -0.000108236    0.000263712    0.000030513
     15       17           0.000022043   -0.000031185    0.000008283
     16        6          -0.000043109    0.000120657   -0.000028620
     17        6           0.000056852   -0.000135377    0.000019026
     18        6          -0.000009066    0.000046157   -0.000041056
     19        1          -0.000026597   -0.000058552   -0.000013885
     20        1           0.000122786   -0.000169411    0.000029738
     21        1           0.000014619   -0.000005348   -0.000008747
     22        7          -0.000216102    0.000029887   -0.000175215
     23        1          -0.000062019   -0.000038710    0.000026852
     24        1           0.000029726    0.000046220   -0.000007554
     25        1           0.000083709    0.000016144    0.000009247
     26        8          -0.000019913    0.000054894    0.000035462
     27        1          -0.000045776   -0.000057499    0.000033307
     28        8           0.000181722   -0.000048514    0.000096245
     29        8          -0.000004048   -0.000044619   -0.000012513
     30        8          -0.000094886   -0.000067877   -0.000004721
     31        1           0.000001735   -0.000042034    0.000014815
     32        1           0.000066719    0.000009374    0.000049264
     33        1          -0.000039873    0.000014866    0.000003133
     34        1           0.000012852    0.000088139   -0.000007394
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000263712 RMS     0.000073162
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jun  7 19:51:05 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000231431 RMS     0.000056127
 Search for a local minimum.
 Step number   4 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .56127D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0
     Eigenvalues ---   -0.00011   0.00013   0.00029   0.00138   0.00196
     Eigenvalues ---    0.00236   0.00274   0.00306   0.00335   0.00348
     Eigenvalues ---    0.00370   0.00392   0.00420   0.00565   0.00648
     Eigenvalues ---    0.00751   0.00898   0.01058   0.01095   0.01183
     Eigenvalues ---    0.01275   0.01328   0.01475   0.01714   0.01849
     Eigenvalues ---    0.02226   0.02512   0.02816   0.03000   0.03139
     Eigenvalues ---    0.03202   0.03399   0.03479   0.03817   0.03990
     Eigenvalues ---    0.04098   0.04520   0.04565   0.04732   0.04804
     Eigenvalues ---    0.04839   0.04880   0.04941   0.05331   0.05553
     Eigenvalues ---    0.05715   0.05994   0.06765   0.07507   0.07638
     Eigenvalues ---    0.08379   0.08645   0.11650   0.12219   0.12716
     Eigenvalues ---    0.13291   0.13515   0.15665   0.16005   0.16245
     Eigenvalues ---    0.16874   0.16999   0.17747   0.20137   0.21032
     Eigenvalues ---    0.23678   0.25091   0.27080   0.28615   0.29789
     Eigenvalues ---    0.31102   0.31381   0.33574   0.33934   0.35905
     Eigenvalues ---    0.36004   0.36037   0.36266   0.36304   0.36482
     Eigenvalues ---    0.36963   0.37087   0.42066   0.45676   0.45755
     Eigenvalues ---    0.47135   0.50473   0.51088   0.52211   0.55140
     Eigenvalues ---    0.56185   0.57207   0.57887   0.58097   0.78676
     Eigenvalues ---    0.82074
 Eigenvalue     1 is  -1.15D-04 should be greater than     0.000000 Eigenvector:
                          D45      D106       D44       D46      D105
   1                   -0.21910   0.20735  -0.20258  -0.19915   0.18726
                         D104       D52       D53       D34       D42
   1                    0.15757  -0.14359  -0.14239   0.13802   0.13564
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.54688900D-04 EMin=-1.14718026D-04
 Quartic linear search produced a step of  0.00885.
 Iteration  1 RMS(Cart)=  0.12032837 RMS(Int)=  0.00380206
 Iteration  2 RMS(Cart)=  0.00722164 RMS(Int)=  0.00043249
 Iteration  3 RMS(Cart)=  0.00001300 RMS(Int)=  0.00043235
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00043235
 ITry= 1 IFail=0 DXMaxC= 5.48D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86770  -0.00007   0.00000   0.00104   0.00152   2.86923
    R2        2.46390  -0.00010  -0.00001   0.00024   0.00024   2.46414
    R3        2.30365  -0.00008   0.00000   0.00013   0.00097   2.30462
    R4        2.88099  -0.00014   0.00000   0.00190   0.00190   2.88289
    R5        2.77428   0.00001   0.00000   0.00139   0.00090   2.77518
    R6        2.05765  -0.00003   0.00000  -0.00103  -0.00102   2.05662
    R7        2.04888   0.00000   0.00000  -0.00013  -0.00013   2.04875
    R8        2.05212  -0.00002   0.00000  -0.00064  -0.00064   2.05149
    R9        2.05152   0.00005   0.00000  -0.00133  -0.00133   2.05020
   R10        1.91942   0.00002  -0.00001  -0.00007   0.00013   1.91954
   R11        1.91158  -0.00002   0.00000  -0.00040  -0.00040   1.91119
   R12        3.84182  -0.00001   0.00002  -0.00530  -0.00683   3.83499
   R13        3.75752   0.00000   0.00004   0.00843   0.00897   3.76649
   R14        1.81324  -0.00010   0.00000  -0.00010  -0.00010   1.81314
   R15        3.84417   0.00000  -0.00009  -0.01739  -0.01717   3.82700
   R16        4.66926   0.00002   0.00016   0.03601   0.03618   4.70544
   R17        3.85313  -0.00017  -0.00003  -0.00240  -0.00349   3.84963
   R18        3.82359   0.00003  -0.00003  -0.01125  -0.01113   3.81246
   R19        2.84760  -0.00014   0.00000  -0.00061  -0.00037   2.84723
   R20        2.45703  -0.00008   0.00000  -0.00018  -0.00018   2.45686
   R21        2.31077  -0.00008  -0.00001   0.00014   0.00055   2.31132
   R22        2.88628  -0.00010  -0.00001  -0.00078  -0.00079   2.88549
   R23        2.77384   0.00000   0.00001   0.00099   0.00078   2.77462
   R24        2.05255  -0.00004   0.00001  -0.00004  -0.00004   2.05252
   R25        2.04969  -0.00005   0.00000  -0.00014  -0.00014   2.04955
   R26        2.05279  -0.00014  -0.00001  -0.00081  -0.00082   2.05198
   R27        2.04793   0.00001   0.00000  -0.00021  -0.00021   2.04772
   R28        1.92572   0.00000   0.00000  -0.00007  -0.00007   1.92565
   R29        1.91655  -0.00001   0.00000  -0.00008   0.00021   1.91676
   R30        3.65364   0.00004  -0.00004  -0.00299  -0.00303   3.65061
   R31        3.88445   0.00001   0.00006   0.02220   0.02288   3.90733
   R32        1.82098   0.00003   0.00000   0.00011   0.00011   1.82108
   R33        1.80769   0.00001   0.00000   0.00006   0.00006   1.80775
   R34        1.80756   0.00006   0.00000   0.00009   0.00009   1.80765
   R35        1.82386  -0.00006   0.00000   0.00023   0.00023   1.82408
   R36        1.80495  -0.00003   0.00000  -0.00006  -0.00006   1.80490
    A1        2.09299  -0.00015   0.00001  -0.00247  -0.00208   2.09090
    A2        2.12147  -0.00002  -0.00001   0.00436   0.00361   2.12508
    A3        2.06809   0.00017   0.00000  -0.00174  -0.00138   2.06671
    A4        1.98964  -0.00005   0.00002  -0.00611  -0.00540   1.98424
    A5        1.87861   0.00005  -0.00001   0.00523   0.00375   1.88236
    A6        1.82985   0.00000  -0.00002   0.00638   0.00648   1.83634
    A7        1.97165  -0.00005   0.00001  -0.01322  -0.01267   1.95898
    A8        1.90592   0.00004  -0.00001   0.00259   0.00231   1.90824
    A9        1.88002   0.00002   0.00000   0.00733   0.00754   1.88755
   A10        1.89816  -0.00003  -0.00001  -0.00096  -0.00099   1.89717
   A11        1.94269  -0.00008   0.00002  -0.00795  -0.00794   1.93475
   A12        1.95793   0.00001  -0.00001   0.00864   0.00863   1.96656
   A13        1.89859   0.00004  -0.00001   0.00128   0.00126   1.89985
   A14        1.86577   0.00008  -0.00001   0.00554   0.00550   1.87127
   A15        1.89833  -0.00002   0.00001  -0.00610  -0.00608   1.89225
   A16        1.92987   0.00011   0.00000   0.00531   0.00691   1.93678
   A17        1.92467  -0.00006   0.00000  -0.00390  -0.00359   1.92107
   A18        1.95711  -0.00005  -0.00002   0.01094   0.00935   1.96646
   A19        1.87033  -0.00002   0.00001   0.00123   0.00107   1.87140
   A20        1.94252  -0.00002   0.00000  -0.00402  -0.00481   1.93770
   A21        1.83519   0.00003   0.00001  -0.01087  -0.01030   1.82489
   A22        2.79488  -0.00002  -0.00010  -0.01176  -0.01402   2.78086
   A23        1.98730  -0.00023   0.00000   0.00176   0.00176   1.98906
   A24        2.00519   0.00002   0.00002   0.00442   0.00320   2.00839
   A25        1.41084   0.00000   0.00001   0.00754   0.00732   1.41816
   A26        1.70713   0.00000  -0.00002  -0.02044  -0.02033   1.68681
   A27        1.73632   0.00003   0.00001  -0.00231  -0.00271   1.73360
   A28        2.83350   0.00006   0.00000   0.03684   0.03675   2.87025
   A29        1.71332  -0.00004  -0.00014  -0.01239  -0.01244   1.70087
   A30        2.72751   0.00009   0.00029   0.02915   0.02938   2.75689
   A31        1.59354   0.00004   0.00003   0.01222   0.01208   1.60562
   A32        1.83682  -0.00004  -0.00015  -0.01582  -0.01602   1.82080
   A33        1.72688  -0.00006   0.00002  -0.01445  -0.01447   1.71241
   A34        1.42098  -0.00002   0.00003   0.00542   0.00522   1.42620
   A35        2.00606   0.00003  -0.00002  -0.00056  -0.00042   2.00565
   A36        2.13662   0.00001   0.00003   0.00200   0.00171   2.13833
   A37        2.14027  -0.00004  -0.00001  -0.00139  -0.00125   2.13902
   A38        1.91538  -0.00006   0.00005   0.00352   0.00368   1.91906
   A39        1.87715   0.00001   0.00004   0.00386   0.00337   1.88052
   A40        1.87715   0.00001  -0.00005  -0.00361  -0.00344   1.87371
   A41        1.95255   0.00005   0.00004  -0.00105  -0.00080   1.95175
   A42        1.90574   0.00003  -0.00003   0.00014  -0.00003   1.90571
   A43        1.93418  -0.00003  -0.00005  -0.00286  -0.00280   1.93138
   A44        1.90473   0.00000   0.00000  -0.00106  -0.00106   1.90367
   A45        1.93619  -0.00017   0.00001  -0.00290  -0.00289   1.93330
   A46        1.92935   0.00005  -0.00001   0.00271   0.00270   1.93205
   A47        1.89904   0.00009   0.00000  -0.00072  -0.00073   1.89832
   A48        1.89262   0.00001   0.00000   0.00091   0.00091   1.89353
   A49        1.90115   0.00003   0.00000   0.00109   0.00109   1.90225
   A50        1.93828   0.00003   0.00009   0.00567   0.00547   1.94375
   A51        1.86462  -0.00006  -0.00002   0.00202   0.00218   1.86680
   A52        1.93105   0.00005  -0.00004  -0.00628  -0.00719   1.92386
   A53        1.91855  -0.00003  -0.00003  -0.00162  -0.00160   1.91694
   A54        1.93840   0.00001   0.00001  -0.00060   0.00028   1.93868
   A55        1.87026   0.00000  -0.00002   0.00072   0.00076   1.87102
   A56        2.73864  -0.00005  -0.00009  -0.01741  -0.01907   2.71956
   A57        1.93901  -0.00010   0.00000  -0.00078  -0.00078   1.93822
   A58        1.98812   0.00000   0.00003   0.00304   0.00256   1.99068
   A59        1.33833   0.00001   0.00006   0.00549   0.00613   1.34446
   A60        2.05161  -0.00006   0.00007  -0.00519  -0.00491   2.04670
   A61        2.06507   0.00006  -0.00007  -0.00311  -0.00371   2.06136
   A62        2.05788  -0.00003   0.00000  -0.00708  -0.00677   2.05111
   A63        2.07542   0.00002  -0.00005   0.01075   0.01015   2.08557
   A64        1.84964   0.00000   0.00000  -0.00015  -0.00014   1.84950
   A65        1.61406   0.00007  -0.00009  -0.00300  -0.00311   1.61095
   A66        2.13358  -0.00002  -0.00005  -0.00102  -0.00108   2.13250
   A67        1.86123  -0.00002  -0.00001   0.00022   0.00017   1.86139
   A68        3.00029  -0.00011   0.00011   0.02452   0.02471   3.02500
   A69        2.96398  -0.00016   0.00009  -0.01537  -0.01527   2.94871
    D1        0.77017   0.00007  -0.00017   0.08909   0.08888   0.85905
    D2        2.97169   0.00001  -0.00015   0.07148   0.07142   3.04312
    D3       -1.31319   0.00005  -0.00016   0.08509   0.08478  -1.22841
    D4       -2.41022   0.00006  -0.00019   0.09379   0.09351  -2.31671
    D5       -0.20870   0.00000  -0.00017   0.07619   0.07606  -0.13265
    D6        1.78960   0.00004  -0.00018   0.08979   0.08941   1.87901
    D7       -0.03760   0.00005  -0.00007   0.03258   0.03246  -0.00514
    D8       -3.14157   0.00006  -0.00005   0.02788   0.02788  -3.11369
    D9       -0.00689   0.00000   0.00019  -0.01152  -0.01134  -0.01823
   D10        3.09643  -0.00001   0.00017  -0.00690  -0.00679   3.08964
   D11        3.10882   0.00000  -0.00003   0.04296   0.04253  -3.13183
   D12        1.01741   0.00001  -0.00003   0.04689   0.04646   1.06387
   D13       -1.11427   0.00008  -0.00005   0.05439   0.05396  -1.06031
   D14        0.95701   0.00001  -0.00005   0.05148   0.05183   1.00883
   D15       -1.13440   0.00002  -0.00005   0.05540   0.05575  -1.07865
   D16        3.01711   0.00009  -0.00007   0.06290   0.06325   3.08035
   D17       -1.13460  -0.00001  -0.00005   0.04896   0.04890  -1.08570
   D18        3.05718   0.00000  -0.00005   0.05289   0.05282   3.11000
   D19        0.92550   0.00007  -0.00007   0.06039   0.06032   0.98582
   D20        2.49159   0.00002   0.00004  -0.09335  -0.09420   2.39738
   D21       -1.72623   0.00002   0.00005  -0.09097  -0.09084  -1.81708
   D22        0.31246  -0.00001   0.00006  -0.10022  -0.10021   0.21225
   D23       -1.57949  -0.00005   0.00007  -0.10671  -0.10728  -1.68677
   D24        0.48587  -0.00004   0.00008  -0.10432  -0.10392   0.38196
   D25        2.52456  -0.00007   0.00009  -0.11358  -0.11328   2.41128
   D26        0.52693  -0.00001   0.00006  -0.10670  -0.10719   0.41975
   D27        2.59230  -0.00001   0.00008  -0.10432  -0.10383   2.48847
   D28       -1.65219  -0.00004   0.00008  -0.11357  -0.11320  -1.76539
   D29       -2.21034  -0.00001   0.00002  -0.09025  -0.08876  -2.29911
   D30        1.97463   0.00001   0.00001  -0.08934  -0.08905   1.88558
   D31       -0.02295  -0.00001  -0.00001  -0.07501  -0.07496  -0.09790
   D32       -0.26257   0.00002   0.00002   0.07872   0.07895  -0.18362
   D33       -1.95677   0.00006   0.00015   0.08749   0.08791  -1.86886
   D34        2.45935   0.00010   0.00031   0.10870   0.10916   2.56851
   D35        0.86264   0.00008   0.00018   0.08890   0.08943   0.95207
   D36       -2.43469  -0.00008   0.00003   0.06656   0.06645  -2.36825
   D37        2.15429  -0.00003   0.00017   0.07533   0.07540   2.22970
   D38        0.28723   0.00001   0.00033   0.09654   0.09665   0.38388
   D39       -1.30949  -0.00002   0.00020   0.07673   0.07693  -1.23256
   D40        1.82916  -0.00006   0.00002   0.07319   0.07322   1.90237
   D41        0.13496  -0.00001   0.00015   0.08196   0.08217   0.21713
   D42       -1.73211   0.00003   0.00031   0.10317   0.10342  -1.62868
   D43        2.95437   0.00000   0.00018   0.08337   0.08370   3.03806
   D44       -0.15699   0.00001  -0.00021   0.00866   0.00931  -0.14768
   D45       -2.16013   0.00004  -0.00024   0.01399   0.01401  -2.14612
   D46        1.86586   0.00004  -0.00025   0.02354   0.02378   1.88964
   D47        0.15323   0.00000  -0.00011  -0.03879  -0.03898   0.11425
   D48        1.84022   0.00001  -0.00011  -0.05690  -0.05703   1.78319
   D49       -1.46531  -0.00006  -0.00015  -0.04861  -0.04832  -1.51362
   D50       -2.71113  -0.00005  -0.00009  -0.07027  -0.07055  -2.78168
   D51       -2.54804  -0.00009  -0.00046  -0.08699  -0.08725  -2.63529
   D52        1.64306  -0.00003  -0.00046  -0.08951  -0.08979   1.55327
   D53       -0.38705  -0.00002  -0.00041  -0.08823  -0.08817  -0.47522
   D54       -0.99849  -0.00002  -0.00037  -0.07003  -0.07086  -1.06935
   D55       -3.09057   0.00004  -0.00037  -0.07255  -0.07341   3.11920
   D56        1.16250   0.00005  -0.00032  -0.07127  -0.07179   1.09072
   D57        1.97488  -0.00009  -0.00040  -0.06109  -0.06151   1.91337
   D58       -0.11721  -0.00003  -0.00041  -0.06361  -0.06406  -0.18127
   D59       -2.14732  -0.00002  -0.00035  -0.06233  -0.06244  -2.20975
   D60        0.28196  -0.00003  -0.00045  -0.04928  -0.04964   0.23232
   D61       -1.81012   0.00003  -0.00046  -0.05179  -0.05219  -1.86231
   D62        2.44295   0.00004  -0.00040  -0.05051  -0.05057   2.39239
   D63        1.50027   0.00001   0.00039   0.04948   0.04981   1.55008
   D64        2.59997   0.00007   0.00055   0.06195   0.06266   2.66262
   D65       -1.96448   0.00003   0.00042   0.05071   0.05120  -1.91328
   D66       -0.14576  -0.00001   0.00026   0.03694   0.03719  -0.10856
   D67        1.25284  -0.00004  -0.00043  -0.02609  -0.02653   1.22631
   D68       -2.90251  -0.00001  -0.00033  -0.02287  -0.02319  -2.92570
   D69       -0.81842  -0.00004  -0.00040  -0.02611  -0.02654  -0.84496
   D70       -1.86615  -0.00008  -0.00048  -0.02833  -0.02881  -1.89496
   D71        0.26168  -0.00006  -0.00038  -0.02512  -0.02546   0.23622
   D72        2.34578  -0.00009  -0.00044  -0.02836  -0.02881   2.31696
   D73       -3.10844  -0.00003  -0.00005  -0.00547  -0.00551  -3.11394
   D74        0.01050   0.00001   0.00000  -0.00317  -0.00319   0.00731
   D75       -0.02915   0.00004   0.00000  -0.01643  -0.01648  -0.04563
   D76        3.13678  -0.00001  -0.00005  -0.01886  -0.01895   3.11783
   D77       -3.09306  -0.00004   0.00002   0.01172   0.01152  -3.08154
   D78        1.09795  -0.00004   0.00002   0.01509   0.01488   1.11282
   D79       -1.01300   0.00000   0.00002   0.01382   0.01361  -0.99939
   D80        1.10798  -0.00003  -0.00008   0.00523   0.00536   1.11334
   D81       -0.98420  -0.00003  -0.00008   0.00859   0.00872  -0.97548
   D82       -3.09515   0.00001  -0.00008   0.00732   0.00745  -3.08769
   D83       -1.03954  -0.00004  -0.00002   0.00948   0.00948  -1.03006
   D84       -3.13171  -0.00004  -0.00003   0.01284   0.01283  -3.11888
   D85        1.04052   0.00000  -0.00003   0.01158   0.01157   1.05209
   D86       -0.34889   0.00004   0.00054   0.05246   0.05284  -0.29605
   D87        1.71078  -0.00004   0.00056   0.05743   0.05790   1.76868
   D88       -2.50568  -0.00005   0.00052   0.05692   0.05800  -2.44769
   D89        1.75565  -0.00001   0.00065   0.05870   0.05912   1.81478
   D90       -2.46786  -0.00009   0.00067   0.06366   0.06419  -2.40367
   D91       -0.40114  -0.00010   0.00062   0.06316   0.06428  -0.33686
   D92       -2.39622   0.00004   0.00061   0.05610   0.05654  -2.33967
   D93       -0.33655  -0.00004   0.00063   0.06107   0.06160  -0.27494
   D94        1.73018  -0.00005   0.00058   0.06056   0.06170   1.79188
   D95        0.12388  -0.00001   0.00027   0.03507   0.03539   0.15926
   D96        2.02140  -0.00003   0.00022   0.03252   0.03281   2.05421
   D97       -1.91733   0.00007   0.00015   0.03308   0.03327  -1.88405
   D98       -0.01980   0.00005   0.00010   0.03053   0.03070   0.01090
   D99        2.16535  -0.00001   0.00024   0.04026   0.04036   2.20571
   D100      -2.22031  -0.00003   0.00019   0.03771   0.03779  -2.18252
   D101       0.42469  -0.00003   0.00026   0.02689   0.02663   0.45131
   D102       2.58561   0.00005   0.00036   0.02926   0.02871   2.61432
   D103      -1.60192   0.00003   0.00032   0.02739   0.02739  -1.57453
   D104      -0.15938   0.00004   0.00003   0.03057   0.02992  -0.12946
   D105       1.83654  -0.00003   0.00014   0.02744   0.02739   1.86394
   D106      -2.17043  -0.00003   0.00007   0.03140   0.03101  -2.13942
         Item               Value     Threshold  Converged?
 Maximum Force            0.000231     0.000450     YES
 RMS     Force            0.000056     0.000300     YES
 Maximum Displacement     0.548453     0.001800     NO 
 RMS     Displacement     0.119736     0.001200     NO 
 Predicted change in Energy=-9.395902D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun  7 19:51:07 2021, MaxMem=  4294967296 cpu:        24.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.631706   -0.231963   -1.176176
      2          6           0       -2.804077    0.771842   -0.050128
      3          6           0       -4.056471    0.541459    0.789972
      4          1           0       -4.104485    1.304340    1.558801
      5          1           0       -4.028977   -0.434234    1.265147
      6          1           0       -4.969429    0.613850    0.208327
      7          7           0       -1.579742    0.753529    0.760636
      8          1           0       -2.871966    1.741432   -0.539743
      9          1           0       -1.294629    1.696092    1.009816
     10          1           0       -1.742433    0.251884    1.623610
     11          8           0       -3.629323   -0.485473   -1.976690
     12          1           0       -4.427690    0.005803   -1.772140
     13          8           0       -1.567075   -0.790533   -1.380783
     14         29           0       -0.062708   -0.252814   -0.136192
     15         17           0       -0.133373   -2.256491    1.340438
     16          6           0        2.411382   -0.325230   -1.341022
     17          6           0        2.636420    0.814768   -0.381922
     18          6           0        2.752419    2.128300   -1.151804
     19          1           0        2.974509    2.929123   -0.454907
     20          1           0        1.822600    2.358225   -1.663335
     21          1           0        3.552292    2.075533   -1.880930
     22          7           0        1.512683    0.833169    0.562892
     23          1           0        3.570607    0.621653    0.137415
     24          1           0        1.796382    0.410840    1.445806
     25          1           0        1.221440    1.783538    0.764870
     26          8           0        3.437160   -0.630613   -2.079138
     27          1           0        3.225070   -1.347758   -2.686914
     28          8           0        1.338122   -0.904472   -1.433570
     29          8           0       -0.113736    3.281623    1.263180
     30          8           0        2.167530   -0.745649    2.948042
     31          1           0       -0.056777    3.649306    2.144479
     32          1           0        1.544907   -1.414407    2.636857
     33          1           0        3.008900   -1.184468    3.056543
     34          1           0       -0.227013    4.026657    0.674017
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518329   0.000000
     3  C    2.548309   1.525561   0.000000
     4  H    3.465459   2.136181   1.084154   0.000000
     5  H    2.820167   2.164474   1.085599   1.764816   0.000000
     6  H    2.845557   2.186438   1.084917   1.746049   1.760625
     7  N    2.414345   1.468560   2.485965   2.704587   2.768405
     8  H    2.087357   1.088318   2.147354   2.472659   3.054477
     9  H    3.206826   2.063045   3.001547   2.889662   3.475651
    10  H    2.977200   2.049108   2.476607   2.586727   2.414030
    11  O    1.303967   2.444077   2.981856   3.991104   3.266781
    12  H    1.907161   2.487622   2.643700   3.589684   3.094789
    13  O    1.219550   2.396212   3.561387   4.412267   3.631647
    14  Cu   2.771598   2.927872   4.175979   4.651203   4.210458
    15  Cl   4.083347   4.270496   4.849973   5.338252   4.301397
    16  C    5.046644   5.483702   6.864795   7.315805   6.948542
    17  C    5.429516   5.450774   6.800208   7.031777   6.978565
    18  C    5.878796   5.824802   7.256001   7.419126   7.641699
    19  H    6.476291   6.181405   7.528967   7.537049   7.957360
    20  H    5.175640   5.150261   6.624412   6.828117   7.114408
    21  H    6.638000   6.742023   8.208555   8.429278   8.583261
    22  N    4.618963   4.360501   5.581410   5.724196   5.727955
    23  H    6.397098   6.379210   7.655363   7.835396   7.755021
    24  H    5.186130   4.851017   5.890931   5.969199   5.889108
    25  H    4.762000   4.229958   5.422153   5.406056   5.721510
    26  O    6.148610   6.710947   8.109258   8.593897   8.183276
    27  H    6.150541   6.913463   8.287263   8.875928   8.311108
    28  O    4.034608   4.677794   6.011364   6.592049   6.025774
    29  O    4.963459   3.906625   4.824685   4.463533   5.397844
    30  O    6.348678   6.000723   6.712087   6.743191   6.428516
    31  H    5.720250   4.543540   5.243182   4.714428   5.764278
    32  H    5.777672   5.559967   6.213842   6.361558   5.823273
    33  H    7.116151   6.875263   7.618112   7.683595   7.300935
    34  H    5.228921   4.214199   5.179267   4.819611   5.891004
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.437227   0.000000
     8  H    2.496077   2.082494   0.000000
     9  H    3.913795   1.015779   2.211602   0.000000
    10  H    3.542253   1.011356   2.859143   1.631873   0.000000
    11  O    2.789031   3.637150   2.756358   4.373699   4.131127
    12  H    2.141366   3.883922   2.636567   4.518012   4.336160
    13  O    4.009186   2.640069   2.970005   3.460130   3.184928
    14  Cu   4.994568   2.029389   3.468689   2.574723   2.484572
    15  Cl   5.736547   3.389451   5.197919   4.132886   2.993527
    16  C    7.599916   4.637862   5.729477   4.831842   5.135785
    17  C    7.631363   4.368663   5.588017   4.262254   4.849057
    18  C    7.985640   4.931028   5.670802   4.608470   5.606028
    19  H    8.300995   5.191528   5.966497   4.678816   5.808389
    20  H    7.257935   4.475111   4.866400   4.159480   5.286789
    21  H    8.895012   5.921430   6.571263   5.656238   6.606179
    22  N    6.495505   3.099764   4.611496   2.970753   3.472577
    23  H    8.540334   5.189594   6.574131   5.058263   5.529366
    24  H    6.881044   3.461951   5.244650   3.375842   3.546842
    25  H    6.324933   2.984554   4.296483   2.529476   3.444988
    26  O    8.800678   5.928699   6.913856   6.111057   6.427856
    27  H    8.909554   6.275925   7.164307   6.584719   6.768719
    28  O    6.692259   4.009668   5.052186   4.434462   4.491473
    29  O    5.639813   2.965297   3.637383   1.993141   3.458596
    30  O    7.764694   4.590679   6.614132   4.658902   4.246999
    31  H    6.090717   3.552460   4.332473   2.575807   3.828213
    32  H    7.242110   4.240706   6.289585   4.515023   3.822276
    33  H    8.660255   5.484765   7.488574   5.568399   5.166387
    34  H    5.861283   3.542704   3.700169   2.585362   4.176977
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959470   0.000000
    13  O    2.168186   2.995067   0.000000
    14  Cu   4.020237   4.668649   2.025160   0.000000
    15  Cl   5.134346   5.766045   3.407283   2.490011   0.000000
    16  C    6.076172   6.860638   4.005772   2.752813   4.170825
    17  C    6.594956   7.244914   4.609131   2.912972   4.480057
    18  C    6.945421   7.512907   5.218242   3.824410   5.810806
    19  H    7.588537   8.066812   5.942985   4.410327   6.306567
    20  H    6.156970   6.679211   4.635128   3.564278   5.843294
    21  H    7.625189   8.244739   5.888327   4.640423   6.536648
    22  N    5.884600   6.436221   3.987379   2.037138   3.586095
    23  H    7.585127   8.246116   5.540305   3.747069   4.842566
    24  H    6.477278   7.018426   4.554750   2.529697   3.293890
    25  H    6.016184   6.442782   4.359529   2.570540   4.299841
    26  O    7.068716   7.896527   5.055259   4.020802   5.204391
    27  H    6.944830   7.825195   4.998114   4.302856   5.322076
    28  O    5.014584   5.847036   2.907911   2.017467   3.418826
    29  O    6.086635   6.209216   5.068056   3.801722   5.538688
    30  O    7.610794   8.145043   5.717344   3.837883   3.187663
    31  H    6.844232   6.907959   5.866911   4.519738   5.960771
    32  H    6.994311   7.558317   5.120067   3.409329   2.281761
    33  H    8.359906   8.946272   6.386282   4.527284   3.737396
    34  H    6.241898   6.308458   5.405858   4.358590   6.319086
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506689   0.000000
    18  C    2.484335   1.526938   0.000000
    19  H    3.419521   2.142458   1.084576   0.000000
    20  H    2.766131   2.164851   1.085860   1.764403   0.000000
    21  H    2.712349   2.162261   1.083608   1.759542   1.766096
    22  N    2.403006   1.468263   2.480825   2.750613   2.716235
    23  H    2.103846   1.086144   2.145112   2.455727   3.051870
    24  H    2.947276   2.051685   3.257492   3.367854   3.668754
    25  H    3.208994   2.062962   2.477175   2.423525   2.566679
    26  O    1.300113   2.368724   2.990054   3.940037   3.422404
    27  H    1.875920   3.214968   3.829222   4.830771   4.092548
    28  O    1.223100   2.397359   3.358174   4.281588   3.306464
    29  O    5.115416   4.044143   3.921370   3.551526   3.628574
    30  O    4.316513   3.707212   5.040874   5.072989   5.569363
    31  H    5.834164   4.655171   4.590264   4.057606   4.438288
    32  H    4.214334   3.908152   5.325675   5.519875   5.727261
    33  H    4.520386   3.994837   5.361939   5.408612   6.019570
    34  H    5.473613   4.430630   3.976732   3.567744   3.528144
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416978   0.000000
    23  H    2.487533   2.112065   0.000000
    24  H    4.113587   1.019012   2.214544   0.000000
    25  H    3.538133   1.014307   2.694858   1.636622   0.000000
    26  O    2.715837   3.581423   2.549331   4.025172   4.338885
    27  H    3.532082   4.271996   3.460464   4.713087   5.072904
    28  O    3.739399   2.652494   3.127465   3.198571   3.474500
    29  O    4.977935   3.021683   4.681577   3.453013   2.067672
    30  O    5.761562   2.934354   3.426041   1.931820   3.472479
    31  H    5.630813   3.590996   5.133508   3.796051   2.649198
    32  H    6.051420   3.058426   3.807389   2.193939   3.719653
    33  H    5.941508   3.539466   3.478346   2.570929   4.154014
    34  H    4.961631   3.638304   5.128734   4.214727   2.671677
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963676   0.000000
    28  O    2.213078   2.308234   0.000000
    29  O    6.251843   6.941328   5.186882   0.000000
    30  O    5.186302   5.764863   4.462248   4.925633   0.000000
    31  H    6.954441   7.686581   5.956935   0.956620   4.990881
    32  H    5.141553   5.583004   4.107453   5.166313   0.965264
    33  H    5.183182   5.749842   4.799063   5.736982   0.955111
    34  H    6.534233   7.217831   5.586377   0.956567   5.803442
                   31         32         33         34
    31  H    0.000000
    32  H    5.333763   0.000000
    33  H    5.796172   1.540222   0.000000
    34  H    1.527623   6.049597   6.580530   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.56D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.601210   -0.495783   -1.095393
      2          6           0       -2.773854    0.753819   -0.250401
      3          6           0       -4.043043    0.750815    0.596053
      4          1           0       -4.089925    1.678283    1.155512
      5          1           0       -4.039835   -0.080346    1.294400
      6          1           0       -4.945392    0.691417   -0.003348
      7          7           0       -1.562868    0.917346    0.564118
      8          1           0       -2.817325    1.576070   -0.962054
      9          1           0       -1.265472    1.888442    0.582407
     10          1           0       -1.747688    0.642713    1.519764
     11          8           0       -3.590390   -0.923392   -1.829561
     12          1           0       -4.383268   -0.386845   -1.765964
     13          8           0       -1.543301   -1.101055   -1.137539
     14         29           0       -0.049560   -0.296373   -0.031873
     15         17           0       -0.177910   -1.879833    1.885505
     16          6           0        2.441482   -0.691529   -1.134843
     17          6           0        2.671104    0.644439   -0.477138
     18          6           0        2.821796    1.729764   -1.540577
     19          1           0        3.046727    2.673052   -1.054861
     20          1           0        1.904210    1.840425   -2.110562
     21          1           0        3.631963    1.490971   -2.219409
     22          7           0        1.533189    0.906526    0.412949
     23          1           0        3.593570    0.571321    0.091563
     24          1           0        1.795693    0.707899    1.377327
     25          1           0        1.255260    1.881169    0.372388
     26          8           0        3.473275   -1.180443   -1.756663
     27          1           0        3.258389   -2.021033   -2.176072
     28          8           0        1.359969   -1.261965   -1.104736
     29          8           0       -0.061511    3.472591    0.465971
     30          8           0        2.123254   -0.053352    3.122357
     31          1           0       -0.012029    4.042742    1.232523
     32          1           0        1.494135   -0.769593    2.970892
     33          1           0        2.955123   -0.463465    3.350473
     34          1           0       -0.152673    4.053429   -0.288574
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4588022      0.2614289      0.2605151
 Leave Link  202 at Mon Jun  7 19:51:07 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.5513382664 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2668
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.45D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.78%
 GePol: Cavity surface area                          =    350.850 Ang**2
 GePol: Cavity volume                                =    360.687 Ang**3
 Leave Link  301 at Mon Jun  7 19:51:07 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.27D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.48D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   446   446   446   446   446 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon Jun  7 19:51:08 2021, MaxMem=  4294967296 cpu:        10.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun  7 19:51:08 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.992450    0.121735    0.010673    0.010455 Ang=  14.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.98088291778    
 Leave Link  401 at Mon Jun  7 19:51:13 2021, MaxMem=  4294967296 cpu:        58.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21354672.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for    804.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.94D-15 for   2081    851.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for    139.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.09D-07 for   1370   1318.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.09D-14 for   1292.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.23D-15 for   1303    167.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    164.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.69D-16 for   2654   2487.
 E= -2900.37836962914    
 DIIS: error= 1.07D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.37836962914     IErMin= 1 ErrMin= 1.07D-02
 ErrMax= 1.07D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-01 BMatP= 2.52D-01
 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.40D-01 MaxDP=2.76D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.48D-02    CP:  2.20D+00
 E= -2897.85256225772     Delta-E=        2.525807371416 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.00D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2900.37836962914     IErMin= 1 ErrMin= 1.07D-02
 ErrMax= 7.00D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D+01 BMatP= 2.52D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.988D+00 0.118D-01
 Coeff:      0.988D+00 0.118D-01
 Gap=    -0.007 Goal=   None    Shift=    0.000
 Gap=     0.425 Goal=   None    Shift=    0.000
 RMSDP=2.05D-01 MaxDP=3.80D+01 DE= 2.53D+00 OVMax= 4.81D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.10D-03    CP:  9.78D-01 -8.44D-03
 E= -2900.40629333853     Delta-E=       -2.553731080813 Rises=F Damp=F
 DIIS: error= 2.26D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40629333853     IErMin= 3 ErrMin= 2.26D-03
 ErrMax= 2.26D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-02 BMatP= 2.52D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-01 0.195D-01 0.100D+01
 Coeff:     -0.192D-01 0.195D-01 0.100D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.34D-03 MaxDP=3.79D-01 DE=-2.55D+00 OVMax= 6.96D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.19D-03    CP:  1.00D+00 -6.76D-03  9.67D-01
 E= -2900.40828743652     Delta-E=       -0.001994097991 Rises=F Damp=F
 DIIS: error= 2.84D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40828743652     IErMin= 4 ErrMin= 2.84D-04
 ErrMax= 2.84D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.30D-04 BMatP= 1.29D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-01 0.215D-02 0.160D+00 0.849D+00
 Coeff:     -0.105D-01 0.215D-02 0.160D+00 0.849D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.09D-04 MaxDP=7.09D-02 DE=-1.99D-03 OVMax= 3.51D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.45D-04    CP:  1.00D+00 -8.15D-03  9.12D-01  1.01D+00
 E= -2900.40838871052     Delta-E=       -0.000101273993 Rises=F Damp=F
 DIIS: error= 2.47D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40838871052     IErMin= 5 ErrMin= 2.47D-04
 ErrMax= 2.47D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.97D-04 BMatP= 6.30D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-02-0.819D-03 0.349D-02 0.400D+00 0.601D+00
 Coeff:     -0.360D-02-0.819D-03 0.349D-02 0.400D+00 0.601D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.14D-04 MaxDP=2.57D-02 DE=-1.01D-04 OVMax= 1.72D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.33D-05    CP:  1.00D+00 -8.96D-03  9.25D-01  1.06D+00  8.01D-01
 E= -2900.40844695198     Delta-E=       -0.000058241460 Rises=F Damp=F
 DIIS: error= 8.14D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40844695198     IErMin= 6 ErrMin= 8.14D-05
 ErrMax= 8.14D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-05 BMatP= 2.97D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-02-0.527D-03-0.178D-03 0.428D-01 0.189D+00 0.770D+00
 Coeff:     -0.109D-02-0.527D-03-0.178D-03 0.428D-01 0.189D+00 0.770D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.59D-05 MaxDP=1.20D-02 DE=-5.82D-05 OVMax= 8.76D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.49D-05    CP:  1.00D+00 -9.38D-03  9.30D-01  1.05D+00  7.53D-01
                    CP:  1.06D+00
 E= -2900.40845349428     Delta-E=       -0.000006542299 Rises=F Damp=F
 DIIS: error= 6.12D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40845349428     IErMin= 7 ErrMin= 6.12D-05
 ErrMax= 6.12D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.62D-06 BMatP= 2.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.769D-04-0.826D-04 0.193D-02-0.484D-01-0.282D-01 0.290D+00
 Coeff-Com:  0.785D+00
 Coeff:     -0.769D-04-0.826D-04 0.193D-02-0.484D-01-0.282D-01 0.290D+00
 Coeff:      0.785D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.29D-05 MaxDP=6.98D-03 DE=-6.54D-06 OVMax= 9.07D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.58D-05    CP:  1.00D+00 -9.47D-03  9.31D-01  1.04D+00  7.40D-01
                    CP:  1.09D+00  1.13D+00
 E= -2900.40845609782     Delta-E=       -0.000002603542 Rises=F Damp=F
 DIIS: error= 5.12D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40845609782     IErMin= 8 ErrMin= 5.12D-05
 ErrMax= 5.12D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-06 BMatP= 4.62D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.996D-04 0.190D-04-0.759D-03-0.147D-01-0.242D-01-0.811D-02
 Coeff-Com:  0.250D+00 0.797D+00
 Coeff:      0.996D-04 0.190D-04-0.759D-03-0.147D-01-0.242D-01-0.811D-02
 Coeff:      0.250D+00 0.797D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=1.76D-03 DE=-2.60D-06 OVMax= 8.03D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.41D-06    CP:  1.00D+00 -9.42D-03  9.32D-01  1.04D+00  7.31D-01
                    CP:  1.09D+00  1.17D+00  1.18D+00
 E= -2900.40845759118     Delta-E=       -0.000001493364 Rises=F Damp=F
 DIIS: error= 4.61D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40845759118     IErMin= 9 ErrMin= 4.61D-05
 ErrMax= 4.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.29D-07 BMatP= 1.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.477D-04 0.310D-04 0.394D-04 0.110D-01 0.232D-02-0.971D-01
 Coeff-Com: -0.225D+00 0.126D+00 0.118D+01
 Coeff:      0.477D-04 0.310D-04 0.394D-04 0.110D-01 0.232D-02-0.971D-01
 Coeff:     -0.225D+00 0.126D+00 0.118D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=1.87D-03 DE=-1.49D-06 OVMax= 1.23D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.63D-06    CP:  1.00D+00 -9.42D-03  9.34D-01  1.04D+00  7.10D-01
                    CP:  1.12D+00  1.23D+00  1.31D+00  1.77D+00
 E= -2900.40845944557     Delta-E=       -0.000001854384 Rises=F Damp=F
 DIIS: error= 3.91D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40845944557     IErMin=10 ErrMin= 3.91D-05
 ErrMax= 3.91D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.58D-07 BMatP= 8.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.928D-04-0.206D-04 0.230D-02 0.745D-02 0.152D-01 0.165D-01
 Coeff-Com: -0.230D+00-0.802D+00-0.104D+00 0.209D+01
 Coeff:     -0.928D-04-0.206D-04 0.230D-02 0.745D-02 0.152D-01 0.165D-01
 Coeff:     -0.230D+00-0.802D+00-0.104D+00 0.209D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.47D-05 MaxDP=5.21D-03 DE=-1.85D-06 OVMax= 2.68D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.04D-06    CP:  1.00D+00 -9.35D-03  9.40D-01  1.04D+00  6.55D-01
                    CP:  1.17D+00  1.29D+00  1.54D+00  3.00D+00  2.93D+00
 E= -2900.40846231914     Delta-E=       -0.000002873577 Rises=F Damp=F
 DIIS: error= 2.08D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40846231914     IErMin=11 ErrMin= 2.08D-05
 ErrMax= 2.08D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.37D-07 BMatP= 5.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.604D-04-0.224D-04-0.593D-03-0.350D-02 0.656D-02 0.832D-01
 Coeff-Com:  0.124D+00-0.260D+00-0.909D+00 0.412D+00 0.155D+01
 Coeff:     -0.604D-04-0.224D-04-0.593D-03-0.350D-02 0.656D-02 0.832D-01
 Coeff:      0.124D+00-0.260D+00-0.909D+00 0.412D+00 0.155D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.33D-05 MaxDP=5.55D-03 DE=-2.87D-06 OVMax= 2.56D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  1.00D+00 -9.23D-03  9.44D-01  1.03D+00  6.06D-01
                    CP:  1.20D+00  1.27D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00
 E= -2900.40846368874     Delta-E=       -0.000001369596 Rises=F Damp=F
 DIIS: error= 6.37D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40846368874     IErMin=12 ErrMin= 6.37D-06
 ErrMax= 6.37D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.21D-08 BMatP= 2.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.964D-05-0.315D-05-0.195D-02-0.831D-03 0.184D-02 0.278D-01
 Coeff-Com:  0.116D+00 0.157D+00-0.278D+00-0.529D+00 0.511D+00 0.995D+00
 Coeff:      0.964D-05-0.315D-05-0.195D-02-0.831D-03 0.184D-02 0.278D-01
 Coeff:      0.116D+00 0.157D+00-0.278D+00-0.529D+00 0.511D+00 0.995D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=2.61D-03 DE=-1.37D-06 OVMax= 9.50D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.21D-06    CP:  1.00D+00 -9.20D-03  9.46D-01  1.03D+00  5.91D-01
                    CP:  1.21D+00  1.27D+00  1.69D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.39D+00
 E= -2900.40846386368     Delta-E=       -0.000000174936 Rises=F Damp=F
 DIIS: error= 2.59D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40846386368     IErMin=13 ErrMin= 2.59D-06
 ErrMax= 2.59D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-08 BMatP= 7.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-04 0.402D-05-0.665D-03 0.190D-03-0.310D-03-0.165D-02
 Coeff-Com:  0.186D-01 0.759D-01 0.526D-01-0.208D+00-0.977D-01 0.292D+00
 Coeff-Com:  0.869D+00
 Coeff:      0.165D-04 0.402D-05-0.665D-03 0.190D-03-0.310D-03-0.165D-02
 Coeff:      0.186D-01 0.759D-01 0.526D-01-0.208D+00-0.977D-01 0.292D+00
 Coeff:      0.869D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.03D-06 MaxDP=8.44D-04 DE=-1.75D-07 OVMax= 1.87D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.32D-07    CP:  1.00D+00 -9.19D-03  9.46D-01  1.03D+00  5.88D-01
                    CP:  1.22D+00  1.27D+00  1.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.47D+00  1.32D+00
 E= -2900.40846387875     Delta-E=       -0.000000015079 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40846387875     IErMin=14 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.43D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-05 0.334D-06 0.255D-03 0.273D-03-0.766D-05-0.372D-02
 Coeff-Com: -0.227D-01-0.413D-01 0.502D-01 0.121D+00-0.105D+00-0.207D+00
 Coeff-Com:  0.803D-01 0.113D+01
 Coeff:      0.188D-05 0.334D-06 0.255D-03 0.273D-03-0.766D-05-0.372D-02
 Coeff:     -0.227D-01-0.413D-01 0.502D-01 0.121D+00-0.105D+00-0.207D+00
 Coeff:      0.803D-01 0.113D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=3.68D-04 DE=-1.51D-08 OVMax= 5.25D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.99D-07    CP:  1.00D+00 -9.19D-03  9.46D-01  1.03D+00  5.89D-01
                    CP:  1.22D+00  1.28D+00  1.69D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.47D+00  1.42D+00  1.84D+00
 E= -2900.40846388433     Delta-E=       -0.000000005578 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40846388433     IErMin=15 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-09 BMatP= 3.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-05-0.424D-06 0.258D-03-0.300D-04-0.945D-04-0.962D-03
 Coeff-Com: -0.111D-01-0.291D-01 0.229D-02 0.850D-01-0.847D-02-0.134D+00
 Coeff-Com: -0.183D+00 0.367D+00 0.912D+00
 Coeff:     -0.292D-05-0.424D-06 0.258D-03-0.300D-04-0.945D-04-0.962D-03
 Coeff:     -0.111D-01-0.291D-01 0.229D-02 0.850D-01-0.847D-02-0.134D+00
 Coeff:     -0.183D+00 0.367D+00 0.912D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.22D-07 MaxDP=1.18D-04 DE=-5.58D-09 OVMax= 3.13D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.81D-07    CP:  1.00D+00 -9.19D-03  9.46D-01  1.03D+00  5.89D-01
                    CP:  1.22D+00  1.28D+00  1.70D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.47D+00  1.46D+00  2.31D+00  1.57D+00
 E= -2900.40846388769     Delta-E=       -0.000000003354 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40846388769     IErMin=16 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-09 BMatP= 1.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-05-0.137D-06-0.648D-04-0.184D-03-0.854D-04 0.151D-02
 Coeff-Com:  0.941D-02 0.186D-01-0.232D-01-0.505D-01 0.470D-01 0.864D-01
 Coeff-Com: -0.468D-01-0.510D+00 0.417D-01 0.143D+01
 Coeff:     -0.186D-05-0.137D-06-0.648D-04-0.184D-03-0.854D-04 0.151D-02
 Coeff:      0.941D-02 0.186D-01-0.232D-01-0.505D-01 0.470D-01 0.864D-01
 Coeff:     -0.468D-01-0.510D+00 0.417D-01 0.143D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.00D-07 MaxDP=8.55D-05 DE=-3.35D-09 OVMax= 4.09D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.20D-07    CP:  1.00D+00 -9.19D-03  9.46D-01  1.03D+00  5.89D-01
                    CP:  1.22D+00  1.28D+00  1.69D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.48D+00  1.51D+00  2.74D+00  2.22D+00
                    CP:  2.59D+00
 E= -2900.40846389166     Delta-E=       -0.000000003970 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40846389166     IErMin=17 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.99D-10 BMatP= 1.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-05-0.864D-07-0.347D-03 0.798D-04 0.198D-03 0.136D-02
 Coeff-Com:  0.166D-01 0.456D-01-0.138D-01-0.125D+00 0.346D-01 0.195D+00
 Coeff-Com:  0.173D+00-0.710D+00-0.950D+00 0.857D+00 0.148D+01
 Coeff:      0.197D-05-0.864D-07-0.347D-03 0.798D-04 0.198D-03 0.136D-02
 Coeff:      0.166D-01 0.456D-01-0.138D-01-0.125D+00 0.346D-01 0.195D+00
 Coeff:      0.173D+00-0.710D+00-0.950D+00 0.857D+00 0.148D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=1.40D-04 DE=-3.97D-09 OVMax= 6.50D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.70D-07    CP:  1.00D+00 -9.19D-03  9.46D-01  1.03D+00  5.89D-01
                    CP:  1.22D+00  1.28D+00  1.70D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.48D+00  1.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.50D+00
 E= -2900.40846389654     Delta-E=       -0.000000004880 Rises=F Damp=F
 DIIS: error= 8.09D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40846389654     IErMin=18 ErrMin= 8.09D-07
 ErrMax= 8.09D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.12D-10 BMatP= 8.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-05 0.311D-06-0.882D-04 0.129D-03 0.109D-03-0.500D-03
 Coeff-Com: -0.397D-03 0.415D-02 0.107D-01-0.112D-01-0.211D-01 0.122D-01
 Coeff-Com:  0.114D+00 0.100D+00-0.419D+00-0.815D+00 0.634D+00 0.139D+01
 Coeff:      0.222D-05 0.311D-06-0.882D-04 0.129D-03 0.109D-03-0.500D-03
 Coeff:     -0.397D-03 0.415D-02 0.107D-01-0.112D-01-0.211D-01 0.122D-01
 Coeff:      0.114D+00 0.100D+00-0.419D+00-0.815D+00 0.634D+00 0.139D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=1.45D-04 DE=-4.88D-09 OVMax= 6.52D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.32D-07    CP:  1.00D+00 -9.19D-03  9.46D-01  1.03D+00  5.89D-01
                    CP:  1.22D+00  1.28D+00  1.70D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.48D+00  1.63D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00
 E= -2900.40846389921     Delta-E=       -0.000000002673 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40846389921     IErMin=19 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-10 BMatP= 4.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-06 0.760D-07 0.108D-03-0.134D-04-0.654D-04-0.584D-03
 Coeff-Com: -0.597D-02-0.152D-01 0.712D-02 0.427D-01-0.168D-01-0.693D-01
 Coeff-Com: -0.407D-01 0.283D+00 0.274D+00-0.506D+00-0.425D+00 0.320D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.111D-06 0.760D-07 0.108D-03-0.134D-04-0.654D-04-0.584D-03
 Coeff:     -0.597D-02-0.152D-01 0.712D-02 0.427D-01-0.168D-01-0.693D-01
 Coeff:     -0.407D-01 0.283D+00 0.274D+00-0.506D+00-0.425D+00 0.320D+00
 Coeff:      0.115D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.78D-07 MaxDP=6.70D-05 DE=-2.67D-09 OVMax= 2.83D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.08D-07    CP:  1.00D+00 -9.19D-03  9.46D-01  1.03D+00  5.89D-01
                    CP:  1.22D+00  1.28D+00  1.69D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.49D+00  1.66D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.52D+00
 E= -2900.40846389972     Delta-E=       -0.000000000514 Rises=F Damp=F
 DIIS: error= 8.51D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40846389972     IErMin=20 ErrMin= 8.51D-08
 ErrMax= 8.51D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.26D-11 BMatP= 1.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.590D-06-0.778D-07 0.628D-04-0.505D-04-0.534D-04 0.233D-04
 Coeff-Com: -0.192D-02-0.697D-02-0.115D-02 0.187D-01 0.772D-03-0.274D-01
 Coeff-Com: -0.457D-01 0.699D-01 0.214D+00 0.624D-01-0.342D+00-0.283D+00
 Coeff-Com:  0.406D+00 0.936D+00
 Coeff:     -0.590D-06-0.778D-07 0.628D-04-0.505D-04-0.534D-04 0.233D-04
 Coeff:     -0.192D-02-0.697D-02-0.115D-02 0.187D-01 0.772D-03-0.274D-01
 Coeff:     -0.457D-01 0.699D-01 0.214D+00 0.624D-01-0.342D+00-0.283D+00
 Coeff:      0.406D+00 0.936D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.28D-07 MaxDP=2.33D-05 DE=-5.14D-10 OVMax= 9.71D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40846389955     Delta-E=        0.000000000171 Rises=F Damp=F
 DIIS: error= 5.74D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40846389972     IErMin=20 ErrMin= 5.74D-08
 ErrMax= 5.74D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.49D-12 BMatP= 3.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.701D-07-0.270D-04 0.810D-05 0.269D-04 0.199D-03 0.158D-02
 Coeff-Com:  0.371D-02-0.232D-02-0.104D-01 0.513D-02 0.173D-01 0.639D-02
 Coeff-Com: -0.818D-01-0.587D-01 0.174D+00 0.874D-01-0.140D+00-0.307D+00
 Coeff-Com:  0.139D+00 0.117D+01
 Coeff:     -0.701D-07-0.270D-04 0.810D-05 0.269D-04 0.199D-03 0.158D-02
 Coeff:      0.371D-02-0.232D-02-0.104D-01 0.513D-02 0.173D-01 0.639D-02
 Coeff:     -0.818D-01-0.587D-01 0.174D+00 0.874D-01-0.140D+00-0.307D+00
 Coeff:      0.139D+00 0.117D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=1.60D-05 DE= 1.71D-10 OVMax= 4.15D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.24D-07    CP:  1.00D+00
 E= -2900.40846389964     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 4.58D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40846389972     IErMin=20 ErrMin= 4.58D-08
 ErrMax= 4.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-12 BMatP= 8.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-04 0.124D-04 0.188D-04 0.329D-04 0.494D-03 0.158D-02
 Coeff-Com: -0.947D-04-0.433D-02 0.410D-03 0.672D-02 0.927D-02-0.212D-01
 Coeff-Com: -0.455D-01-0.158D-02 0.809D-01 0.422D-01-0.110D+00-0.187D+00
 Coeff-Com:  0.105D+00 0.112D+01
 Coeff:     -0.153D-04 0.124D-04 0.188D-04 0.329D-04 0.494D-03 0.158D-02
 Coeff:     -0.947D-04-0.433D-02 0.410D-03 0.672D-02 0.927D-02-0.212D-01
 Coeff:     -0.455D-01-0.158D-02 0.809D-01 0.422D-01-0.110D+00-0.187D+00
 Coeff:      0.105D+00 0.112D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.81D-08 MaxDP=5.00D-06 DE=-8.73D-11 OVMax= 1.82D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.48D-08    CP:  1.00D+00  1.03D+00
 E= -2900.40846389960     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 3.88D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40846389972     IErMin=20 ErrMin= 3.88D-08
 ErrMax= 3.88D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-12 BMatP= 2.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-05-0.171D-05-0.363D-04-0.126D-03-0.111D-03 0.432D-03
 Coeff-Com:  0.399D-03-0.828D-03-0.107D-02 0.201D-02 0.107D-01-0.119D-02
 Coeff-Com: -0.393D-01 0.270D-02 0.444D-01 0.465D-01-0.712D-01-0.261D+00
 Coeff-Com:  0.120D+00 0.115D+01
 Coeff:      0.138D-05-0.171D-05-0.363D-04-0.126D-03-0.111D-03 0.432D-03
 Coeff:      0.399D-03-0.828D-03-0.107D-02 0.201D-02 0.107D-01-0.119D-02
 Coeff:     -0.393D-01 0.270D-02 0.444D-01 0.465D-01-0.712D-01-0.261D+00
 Coeff:      0.120D+00 0.115D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.81D-08 MaxDP=5.86D-06 DE= 4.37D-11 OVMax= 1.26D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.00D+00  1.10D+00  1.36D+00
 E= -2900.40846389960     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 3.27D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2900.40846389972     IErMin=20 ErrMin= 3.27D-08
 ErrMax= 3.27D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.79D-13 BMatP= 1.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-05-0.118D-04 0.129D-04 0.112D-03 0.170D-05-0.276D-03
 Coeff-Com:  0.107D-03 0.286D-03-0.674D-04 0.613D-03 0.301D-02 0.178D-02
 Coeff-Com: -0.117D-01-0.423D-02 0.247D-01 0.400D-01-0.516D-01-0.377D+00
 Coeff-Com:  0.232D+00 0.114D+01
 Coeff:     -0.150D-05-0.118D-04 0.129D-04 0.112D-03 0.170D-05-0.276D-03
 Coeff:      0.107D-03 0.286D-03-0.674D-04 0.613D-03 0.301D-02 0.178D-02
 Coeff:     -0.117D-01-0.423D-02 0.247D-01 0.400D-01-0.516D-01-0.377D+00
 Coeff:      0.232D+00 0.114D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.87D-08 MaxDP=2.37D-06 DE= 9.09D-13 OVMax= 1.09D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.22D-09    CP:  1.00D+00  1.18D+00  1.53D+00  1.79D+00
 E= -2900.40846389971     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 2.65D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2900.40846389972     IErMin=20 ErrMin= 2.65D-08
 ErrMax= 2.65D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.39D-13 BMatP= 6.79D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-04 0.702D-04 0.144D-03-0.252D-03-0.320D-03 0.563D-03
 Coeff-Com:  0.628D-03-0.197D-02-0.820D-02 0.255D-02 0.321D-01-0.413D-02
 Coeff-Com: -0.375D-01-0.349D-01 0.612D-01 0.212D+00-0.143D+00-0.917D+00
 Coeff-Com:  0.932D-01 0.175D+01
 Coeff:      0.103D-04 0.702D-04 0.144D-03-0.252D-03-0.320D-03 0.563D-03
 Coeff:      0.628D-03-0.197D-02-0.820D-02 0.255D-02 0.321D-01-0.413D-02
 Coeff:     -0.375D-01-0.349D-01 0.612D-01 0.212D+00-0.143D+00-0.917D+00
 Coeff:      0.932D-01 0.175D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.34D-08 MaxDP=2.37D-06 DE=-1.16D-10 OVMax= 1.70D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  9.26D-09    CP:  1.00D+00  1.23D+00  1.91D+00  2.16D+00  2.34D+00
 E= -2900.40846389963     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2900.40846389972     IErMin=20 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.09D-13 BMatP= 4.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-04-0.492D-04 0.655D-04 0.125D-03-0.148D-03-0.147D-03
 Coeff-Com:  0.341D-03-0.706D-03-0.200D-02-0.124D-02 0.804D-02 0.221D-02
 Coeff-Com: -0.164D-01-0.252D-01 0.415D-01 0.242D+00-0.197D+00-0.743D+00
 Coeff-Com:  0.829D-01 0.161D+01
 Coeff:     -0.178D-04-0.492D-04 0.655D-04 0.125D-03-0.148D-03-0.147D-03
 Coeff:      0.341D-03-0.706D-03-0.200D-02-0.124D-02 0.804D-02 0.221D-02
 Coeff:     -0.164D-01-0.252D-01 0.415D-01 0.242D+00-0.197D+00-0.743D+00
 Coeff:      0.829D-01 0.161D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=2.16D-06 DE= 8.00D-11 OVMax= 1.65D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.98D-09    CP:  1.00D+00  1.27D+00  2.24D+00  2.43D+00  3.00D+00
                    CP:  1.94D+00
 E= -2900.40846389956     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 8.10D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2900.40846389972     IErMin=20 ErrMin= 8.10D-09
 ErrMax= 8.10D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.20D-14 BMatP= 2.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-04 0.759D-04 0.734D-04-0.262D-03-0.183D-03 0.129D-02
 Coeff-Com:  0.360D-02-0.242D-02-0.180D-01 0.593D-02 0.216D-01 0.137D-01
 Coeff-Com: -0.454D-01-0.107D+00 0.178D+00 0.486D+00-0.341D+00-0.107D+01
 Coeff-Com:  0.609D+00 0.127D+01
 Coeff:     -0.355D-04 0.759D-04 0.734D-04-0.262D-03-0.183D-03 0.129D-02
 Coeff:      0.360D-02-0.242D-02-0.180D-01 0.593D-02 0.216D-01 0.137D-01
 Coeff:     -0.454D-01-0.107D+00 0.178D+00 0.486D+00-0.341D+00-0.107D+01
 Coeff:      0.609D+00 0.127D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.64D-08 MaxDP=1.71D-06 DE= 7.09D-11 OVMax= 1.30D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.03D-09    CP:  1.00D+00  1.33D+00  2.41D+00  2.87D+00  3.00D+00
                    CP:  2.51D+00  2.16D+00
 E= -2900.40846389968     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 1.36D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2900.40846389972     IErMin=20 ErrMin= 1.36D-09
 ErrMax= 1.36D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.46D-15 BMatP= 7.20D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.790D-05-0.113D-04-0.300D-04 0.247D-04 0.272D-03 0.744D-03
 Coeff-Com: -0.499D-03-0.356D-02 0.655D-03 0.423D-02 0.445D-02-0.666D-02
 Coeff-Com: -0.265D-01 0.106D-01 0.123D+00 0.130D-01-0.227D+00-0.706D-01
 Coeff-Com:  0.264D+00 0.913D+00
 Coeff:      0.790D-05-0.113D-04-0.300D-04 0.247D-04 0.272D-03 0.744D-03
 Coeff:     -0.499D-03-0.356D-02 0.655D-03 0.423D-02 0.445D-02-0.666D-02
 Coeff:     -0.265D-01 0.106D-01 0.123D+00 0.130D-01-0.227D+00-0.706D-01
 Coeff:      0.264D+00 0.913D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.39D-09 MaxDP=7.71D-07 DE=-1.20D-10 OVMax= 1.80D-07

 Error on total polarization charges =  0.01479
 SCF Done:  E(UBHandHLYP) =  -2900.40846390     A.U. after   28 cycles
            NFock= 28  Conv=0.34D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890798989833D+03 PE=-1.074418298571D+04 EE= 3.014424193709D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon Jun  7 19:57:33 2021, MaxMem=  4294967296 cpu:      6033.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.14876275D+03


 **** Warning!!: The largest beta MO coefficient is  0.14929507D+03

 Leave Link  801 at Mon Jun  7 19:57:33 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon Jun  7 19:57:37 2021, MaxMem=  4294967296 cpu:        46.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun  7 19:57:37 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun  7 20:05:02 2021, MaxMem=  4294967296 cpu:      6965.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.30D+02 1.88D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.10D+01 5.89D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.65D-01 7.23D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.10D-03 3.88D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.32D-05 6.56D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.87D-07 3.82D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.19D-09 2.77D-06.
     34 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.61D-11 2.11D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.27D-13 2.06D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 2.34D-15 2.77D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 5.91D-16 2.14D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jun  7 20:38:06 2021, MaxMem=  4294967296 cpu:     31295.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Mon Jun  7 20:38:20 2021, MaxMem=  4294967296 cpu:       221.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jun  7 20:38:20 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jun  7 20:43:37 2021, MaxMem=  4294967296 cpu:      5062.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-6.62060018D-01 5.73515454D+00-2.45249420D+00
 Polarizability= 1.97538497D+02-3.28223162D-01 1.67817227D+02
                -1.91259597D+00 1.84343791D+00 1.61950639D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000381152    0.000250205   -0.000011314
      2        6          -0.000074587    0.000017288   -0.000342602
      3        6          -0.000021870   -0.000388418   -0.000236563
      4        1          -0.000032905   -0.000018580    0.000038155
      5        1          -0.000092796   -0.000307081    0.000277764
      6        1           0.000190247    0.000375846   -0.000508858
      7        7           0.000235776    0.000077108    0.000550545
      8        1           0.000082162    0.000134395   -0.000112929
      9        1          -0.000156573   -0.000084500   -0.000240399
     10        1           0.000018694    0.000237772    0.000043200
     11        8           0.000237337   -0.000019981    0.000127245
     12        1          -0.000131233   -0.000173123    0.000581887
     13        8          -0.000715196    0.000439412   -0.000036332
     14       29           0.000279069   -0.000823796    0.000173251
     15       17           0.000126727   -0.000006624    0.000174328
     16        6          -0.000352841   -0.000090799   -0.000251062
     17        6          -0.000015330    0.000162662   -0.000001272
     18        6           0.000102746    0.000118326    0.000092861
     19        1           0.000040995    0.000031539   -0.000022050
     20        1          -0.000210497    0.000033476   -0.000389193
     21        1           0.000017752   -0.000053372    0.000007777
     22        7          -0.000093909    0.000262210   -0.000053598
     23        1          -0.000000915   -0.000051040    0.000122429
     24        1           0.000094736    0.000043045   -0.000157948
     25        1          -0.000026877   -0.000194985    0.000060026
     26        8          -0.000181344   -0.000036234    0.000108934
     27        1           0.000052618    0.000046276   -0.000085505
     28        8           0.000344768    0.000205770   -0.000006899
     29        8          -0.000018700   -0.000141434    0.000096329
     30        8          -0.000229952   -0.000047073    0.000002062
     31        1           0.000027305    0.000015634   -0.000016058
     32        1           0.000022399    0.000050908    0.000031349
     33        1           0.000029140   -0.000028605    0.000004272
     34        1           0.000071902   -0.000036228   -0.000019833
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000823796 RMS     0.000213725
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jun  7 20:43:38 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000962933 RMS     0.000207372
 Search for a local minimum.
 Step number   5 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20737D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.22D-04 DEPred=-9.40D-05 R=-3.42D+00
 Trust test=-3.42D+00 RLast= 6.45D-01 DXMaxT set to 7.50D-02
 ITU= -1  0  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.93923.
 Iteration  1 RMS(Cart)=  0.11070881 RMS(Int)=  0.00329448
 Iteration  2 RMS(Cart)=  0.00642371 RMS(Int)=  0.00002573
 Iteration  3 RMS(Cart)=  0.00001070 RMS(Int)=  0.00002445
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002445
 ITry= 1 IFail=0 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86923  -0.00072  -0.00143   0.00000  -0.00146   2.86777
    R2        2.46414  -0.00047  -0.00023   0.00000  -0.00023   2.46391
    R3        2.30462  -0.00065  -0.00091   0.00000  -0.00095   2.30366
    R4        2.88289  -0.00024  -0.00178   0.00000  -0.00178   2.88111
    R5        2.77518   0.00023  -0.00085   0.00000  -0.00082   2.77436
    R6        2.05662   0.00017   0.00097   0.00000   0.00097   2.05759
    R7        2.04875   0.00001   0.00012   0.00000   0.00012   2.04888
    R8        2.05149   0.00038   0.00060   0.00000   0.00060   2.05209
    R9        2.05020   0.00015   0.00125   0.00000   0.00125   2.05145
   R10        1.91954  -0.00023  -0.00013   0.00000  -0.00014   1.91941
   R11        1.91119  -0.00009   0.00037   0.00000   0.00037   1.91156
   R12        3.83499   0.00014   0.00645   0.00000   0.00654   3.84153
   R13        3.76649  -0.00003  -0.00837   0.00000  -0.00839   3.75810
   R14        1.81314   0.00014   0.00009   0.00000   0.00009   1.81323
   R15        3.82700   0.00005   0.01600   0.00000   0.01598   3.84298
   R16        4.70544   0.00010  -0.03374   0.00000  -0.03374   4.67170
   R17        3.84963  -0.00030   0.00322   0.00000   0.00328   3.85292
   R18        3.81246   0.00002   0.01041   0.00000   0.01040   3.82286
   R19        2.84723   0.00012   0.00035   0.00000   0.00034   2.84757
   R20        2.45686  -0.00012   0.00017   0.00000   0.00017   2.45703
   R21        2.31132  -0.00031  -0.00053   0.00000  -0.00055   2.31077
   R22        2.88549   0.00024   0.00073   0.00000   0.00073   2.88623
   R23        2.77462  -0.00001  -0.00072   0.00000  -0.00071   2.77391
   R24        2.05252   0.00007   0.00004   0.00000   0.00004   2.05256
   R25        2.04955   0.00003   0.00013   0.00000   0.00013   2.04968
   R26        2.05198   0.00036   0.00075   0.00000   0.00075   2.05273
   R27        2.04772   0.00001   0.00019   0.00000   0.00019   2.04792
   R28        1.92565  -0.00011   0.00006   0.00000   0.00006   1.92572
   R29        1.91676  -0.00026  -0.00020   0.00000  -0.00022   1.91654
   R30        3.65061   0.00003   0.00279   0.00000   0.00279   3.65340
   R31        3.90733  -0.00008  -0.02140   0.00000  -0.02144   3.88590
   R32        1.82108   0.00000  -0.00010   0.00000  -0.00010   1.82098
   R33        1.80775   0.00000  -0.00006   0.00000  -0.00006   1.80769
   R34        1.80765  -0.00003  -0.00008   0.00000  -0.00008   1.80757
   R35        1.82408  -0.00005  -0.00021   0.00000  -0.00021   1.82387
   R36        1.80490   0.00003   0.00005   0.00000   0.00005   1.80495
    A1        2.09090  -0.00067   0.00198   0.00000   0.00196   2.09286
    A2        2.12508   0.00039  -0.00340   0.00000  -0.00336   2.12172
    A3        2.06671   0.00028   0.00129   0.00000   0.00127   2.06798
    A4        1.98424  -0.00064   0.00511   0.00000   0.00507   1.98931
    A5        1.88236   0.00008  -0.00354   0.00000  -0.00345   1.87891
    A6        1.83634   0.00013  -0.00612   0.00000  -0.00612   1.83021
    A7        1.95898   0.00065   0.01191   0.00000   0.01188   1.97086
    A8        1.90824  -0.00007  -0.00219   0.00000  -0.00217   1.90607
    A9        1.88755  -0.00016  -0.00708   0.00000  -0.00709   1.88046
   A10        1.89717   0.00014   0.00092   0.00000   0.00092   1.89809
   A11        1.93475   0.00042   0.00748   0.00000   0.00748   1.94223
   A12        1.96656  -0.00096  -0.00811   0.00000  -0.00811   1.95845
   A13        1.89985  -0.00013  -0.00119   0.00000  -0.00119   1.89866
   A14        1.87127   0.00022  -0.00518   0.00000  -0.00518   1.86609
   A15        1.89225   0.00033   0.00572   0.00000   0.00572   1.89797
   A16        1.93678   0.00005  -0.00649   0.00000  -0.00658   1.93020
   A17        1.92107   0.00019   0.00338   0.00000   0.00337   1.92444
   A18        1.96646  -0.00034  -0.00882   0.00000  -0.00873   1.95773
   A19        1.87140  -0.00011  -0.00099   0.00000  -0.00098   1.87042
   A20        1.93770   0.00015   0.00451   0.00000   0.00456   1.94226
   A21        1.82489   0.00007   0.00969   0.00000   0.00966   1.83455
   A22        2.78086  -0.00019   0.01301   0.00000   0.01313   2.79399
   A23        1.98906  -0.00055  -0.00166   0.00000  -0.00166   1.98741
   A24        2.00839  -0.00015  -0.00298   0.00000  -0.00291   2.00548
   A25        1.41816   0.00001  -0.00685   0.00000  -0.00684   1.41132
   A26        1.68681   0.00011   0.01906   0.00000   0.01905   1.70586
   A27        1.73360  -0.00007   0.00256   0.00000   0.00259   1.73619
   A28        2.87025  -0.00021  -0.03451   0.00000  -0.03451   2.83574
   A29        1.70087   0.00021   0.01149   0.00000   0.01148   1.71235
   A30        2.75689  -0.00016  -0.02717   0.00000  -0.02717   2.72972
   A31        1.60562  -0.00011  -0.01129   0.00000  -0.01128   1.59434
   A32        1.82080  -0.00004   0.01482   0.00000   0.01483   1.83563
   A33        1.71241   0.00011   0.01363   0.00000   0.01363   1.72604
   A34        1.42620   0.00005  -0.00486   0.00000  -0.00485   1.42135
   A35        2.00565  -0.00007   0.00037   0.00000   0.00036   2.00601
   A36        2.13833   0.00006  -0.00157   0.00000  -0.00155   2.13678
   A37        2.13902   0.00002   0.00116   0.00000   0.00115   2.14017
   A38        1.91906  -0.00016  -0.00339   0.00000  -0.00340   1.91567
   A39        1.88052  -0.00006  -0.00312   0.00000  -0.00309   1.87743
   A40        1.87371   0.00007   0.00316   0.00000   0.00315   1.87687
   A41        1.95175   0.00024   0.00081   0.00000   0.00080   1.95255
   A42        1.90571   0.00001  -0.00001   0.00000   0.00000   1.90571
   A43        1.93138  -0.00012   0.00256   0.00000   0.00255   1.93393
   A44        1.90367   0.00006   0.00099   0.00000   0.00099   1.90466
   A45        1.93330   0.00015   0.00273   0.00000   0.00273   1.93604
   A46        1.93205  -0.00016  -0.00255   0.00000  -0.00255   1.92950
   A47        1.89832   0.00001   0.00068   0.00000   0.00068   1.89900
   A48        1.89353   0.00001  -0.00085   0.00000  -0.00085   1.89268
   A49        1.90225  -0.00007  -0.00103   0.00000  -0.00103   1.90121
   A50        1.94375   0.00001  -0.00501   0.00000  -0.00499   1.93876
   A51        1.86680  -0.00022  -0.00207   0.00000  -0.00208   1.86472
   A52        1.92386   0.00012   0.00670   0.00000   0.00674   1.93060
   A53        1.91694   0.00022   0.00146   0.00000   0.00146   1.91840
   A54        1.93868  -0.00010  -0.00024   0.00000  -0.00029   1.93839
   A55        1.87102  -0.00004  -0.00075   0.00000  -0.00075   1.87027
   A56        2.71956   0.00000   0.01778   0.00000   0.01787   2.73743
   A57        1.93822   0.00016   0.00073   0.00000   0.00073   1.93896
   A58        1.99068  -0.00005  -0.00236   0.00000  -0.00234   1.98835
   A59        1.34446   0.00006  -0.00567   0.00000  -0.00570   1.33876
   A60        2.04670   0.00000   0.00472   0.00000   0.00470   2.05140
   A61        2.06136   0.00002   0.00338   0.00000   0.00341   2.06478
   A62        2.05111   0.00006   0.00637   0.00000   0.00635   2.05746
   A63        2.08557  -0.00015  -0.00962   0.00000  -0.00959   2.07599
   A64        1.84950   0.00001   0.00013   0.00000   0.00013   1.84963
   A65        1.61095   0.00002   0.00280   0.00000   0.00280   1.61375
   A66        2.13250   0.00004   0.00094   0.00000   0.00094   2.13344
   A67        1.86139   0.00003  -0.00017   0.00000  -0.00016   1.86123
   A68        3.02500  -0.00071  -0.02305   0.00000  -0.02306   3.00194
   A69        2.94871   0.00010   0.01448   0.00000   0.01448   2.96319
    D1        0.85905  -0.00067  -0.08373   0.00000  -0.08373   0.77532
    D2        3.04312  -0.00022  -0.06730   0.00000  -0.06731   2.97581
    D3       -1.22841  -0.00031  -0.07986   0.00000  -0.07986  -1.30827
    D4       -2.31671  -0.00056  -0.08811   0.00000  -0.08810  -2.40481
    D5       -0.13265  -0.00011  -0.07168   0.00000  -0.07168  -0.20433
    D6        1.87901  -0.00020  -0.08424   0.00000  -0.08423   1.79478
    D7       -0.00514  -0.00036  -0.03059   0.00000  -0.03059  -0.03573
    D8       -3.11369  -0.00047  -0.02626   0.00000  -0.02626  -3.13995
    D9       -0.01823   0.00005   0.01092   0.00000   0.01092  -0.00731
   D10        3.08964   0.00015   0.00662   0.00000   0.00663   3.09627
   D11       -3.13183   0.00023  -0.04000   0.00000  -0.03997   3.11138
   D12        1.06387   0.00004  -0.04368   0.00000  -0.04366   1.02021
   D13       -1.06031   0.00000  -0.05075   0.00000  -0.05073  -1.11105
   D14        1.00883   0.00011  -0.04875   0.00000  -0.04877   0.96007
   D15       -1.07865  -0.00007  -0.05243   0.00000  -0.05245  -1.13110
   D16        3.08035  -0.00012  -0.05950   0.00000  -0.05953   3.02083
   D17       -1.08570  -0.00006  -0.04600   0.00000  -0.04600  -1.13170
   D18        3.11000  -0.00024  -0.04968   0.00000  -0.04968   3.06032
   D19        0.98582  -0.00029  -0.05676   0.00000  -0.05676   0.92907
   D20        2.39738   0.00003   0.08853   0.00000   0.08858   2.48597
   D21       -1.81708   0.00005   0.08540   0.00000   0.08540  -1.73168
   D22        0.21225   0.00005   0.09421   0.00000   0.09421   0.30646
   D23       -1.68677  -0.00028   0.10085   0.00000   0.10089  -1.58588
   D24        0.38196  -0.00027   0.09772   0.00000   0.09770   0.47966
   D25        2.41128  -0.00027   0.10653   0.00000   0.10652   2.51780
   D26        0.41975  -0.00007   0.10076   0.00000   0.10079   0.52054
   D27        2.48847  -0.00006   0.09763   0.00000   0.09761   2.58608
   D28       -1.76539  -0.00006   0.10644   0.00000   0.10642  -1.65897
   D29       -2.29911   0.00021   0.08340   0.00000   0.08332  -2.21579
   D30        1.88558   0.00002   0.08366   0.00000   0.08364   1.96922
   D31       -0.09790  -0.00008   0.07039   0.00000   0.07038  -0.02752
   D32       -0.18362  -0.00001  -0.07413   0.00000  -0.07415  -0.25776
   D33       -1.86886  -0.00021  -0.08235   0.00000  -0.08236  -1.95122
   D34        2.56851  -0.00017  -0.10207   0.00000  -0.10209   2.46643
   D35        0.95207  -0.00005  -0.08374   0.00000  -0.08376   0.86831
   D36       -2.36825   0.00007  -0.06236   0.00000  -0.06236  -2.43060
   D37        2.22970  -0.00013  -0.07057   0.00000  -0.07057   2.15913
   D38        0.38388  -0.00010  -0.09030   0.00000  -0.09029   0.29359
   D39       -1.23256   0.00003  -0.07196   0.00000  -0.07197  -1.30453
   D40        1.90237   0.00008  -0.06874   0.00000  -0.06875   1.83363
   D41        0.21713  -0.00012  -0.07696   0.00000  -0.07696   0.14017
   D42       -1.62868  -0.00008  -0.09669   0.00000  -0.09668  -1.72537
   D43        3.03806   0.00004  -0.07835   0.00000  -0.07836   2.95971
   D44       -0.14768   0.00016  -0.00905   0.00000  -0.00910  -0.15678
   D45       -2.14612   0.00006  -0.01351   0.00000  -0.01353  -2.15965
   D46        1.88964   0.00002  -0.02269   0.00000  -0.02272   1.86692
   D47        0.11425   0.00001   0.03645   0.00000   0.03646   0.15071
   D48        1.78319   0.00009   0.05340   0.00000   0.05341   1.83660
   D49       -1.51362   0.00016   0.04516   0.00000   0.04514  -1.46848
   D50       -2.78168   0.00020   0.06614   0.00000   0.06615  -2.71553
   D51       -2.63529   0.00017   0.08128   0.00000   0.08127  -2.55401
   D52        1.55327   0.00003   0.08367   0.00000   0.08366   1.63692
   D53       -0.47522   0.00014   0.08222   0.00000   0.08220  -0.39302
   D54       -1.06935   0.00001   0.06603   0.00000   0.06605  -1.00330
   D55        3.11920  -0.00013   0.06841   0.00000   0.06844  -3.09554
   D56        1.09072  -0.00002   0.06697   0.00000   0.06698   1.15770
   D57        1.91337   0.00009   0.05719   0.00000   0.05719   1.97056
   D58       -0.18127  -0.00005   0.05957   0.00000   0.05958  -0.12169
   D59       -2.20975   0.00006   0.05813   0.00000   0.05812  -2.15164
   D60        0.23232  -0.00004   0.04597   0.00000   0.04596   0.27828
   D61       -1.86231  -0.00018   0.04835   0.00000   0.04835  -1.81396
   D62        2.39239  -0.00007   0.04691   0.00000   0.04689   2.43928
   D63        1.55008  -0.00007  -0.04622   0.00000  -0.04621   1.50387
   D64        2.66262  -0.00011  -0.05805   0.00000  -0.05806   2.60457
   D65       -1.91328   0.00009  -0.04749   0.00000  -0.04749  -1.96077
   D66       -0.10856   0.00004  -0.03455   0.00000  -0.03455  -0.14311
   D67        1.22631  -0.00013   0.02430   0.00000   0.02430   1.25061
   D68       -2.92570   0.00003   0.02130   0.00000   0.02130  -2.90440
   D69       -0.84496  -0.00010   0.02435   0.00000   0.02435  -0.82060
   D70       -1.89496  -0.00016   0.02637   0.00000   0.02637  -1.86859
   D71        0.23622  -0.00001   0.02337   0.00000   0.02337   0.25958
   D72        2.31696  -0.00013   0.02642   0.00000   0.02642   2.34338
   D73       -3.11394   0.00004   0.00510   0.00000   0.00510  -3.10885
   D74        0.00731   0.00008   0.00299   0.00000   0.00299   0.01030
   D75       -0.04563  -0.00004   0.01548   0.00000   0.01548  -0.03015
   D76        3.11783  -0.00008   0.01772   0.00000   0.01772   3.13555
   D77       -3.08154   0.00001  -0.01079   0.00000  -0.01078  -3.09232
   D78        1.11282  -0.00013  -0.01395   0.00000  -0.01393   1.09889
   D79       -0.99939  -0.00004  -0.01276   0.00000  -0.01275  -1.01214
   D80        1.11334   0.00004  -0.00514   0.00000  -0.00515   1.10818
   D81       -0.97548  -0.00011  -0.00830   0.00000  -0.00831  -0.98380
   D82       -3.08769  -0.00002  -0.00711   0.00000  -0.00713  -3.09482
   D83       -1.03006   0.00002  -0.00893   0.00000  -0.00893  -1.03900
   D84       -3.11888  -0.00012  -0.01209   0.00000  -0.01209  -3.13097
   D85        1.05209  -0.00003  -0.01091   0.00000  -0.01091   1.04119
   D86       -0.29605   0.00004  -0.04884   0.00000  -0.04883  -0.34489
   D87        1.76868  -0.00008  -0.05357   0.00000  -0.05357   1.71511
   D88       -2.44769  -0.00005  -0.05372   0.00000  -0.05375  -2.50144
   D89        1.81478  -0.00004  -0.05459   0.00000  -0.05458   1.76020
   D90       -2.40367  -0.00016  -0.05932   0.00000  -0.05931  -2.46299
   D91       -0.33686  -0.00013  -0.05947   0.00000  -0.05950  -0.39635
   D92       -2.33967   0.00005  -0.05223   0.00000  -0.05222  -2.39189
   D93       -0.27494  -0.00007  -0.05696   0.00000  -0.05695  -0.33189
   D94        1.79188  -0.00004  -0.05710   0.00000  -0.05713   1.73474
   D95        0.15926   0.00006  -0.03285   0.00000  -0.03285   0.12641
   D96        2.05421   0.00005  -0.03050   0.00000  -0.03050   2.02371
   D97       -1.88405   0.00010  -0.03103   0.00000  -0.03104  -1.91509
   D98        0.01090   0.00009  -0.02869   0.00000  -0.02869  -0.01779
   D99        2.20571  -0.00018  -0.03757   0.00000  -0.03756   2.16815
   D100      -2.18252  -0.00019  -0.03522   0.00000  -0.03521  -2.21774
   D101       0.45131  -0.00008  -0.02463   0.00000  -0.02460   0.42672
   D102       2.61432  -0.00005  -0.02644   0.00000  -0.02639   2.58793
   D103      -1.57453   0.00014  -0.02527   0.00000  -0.02525  -1.59978
   D104      -0.12946   0.00001  -0.02807   0.00000  -0.02803  -0.15749
   D105       1.86394   0.00004  -0.02553   0.00000  -0.02552   1.83841
   D106      -2.13942  -0.00004  -0.02902   0.00000  -0.02899  -2.16841
         Item               Value     Threshold  Converged?
 Maximum Force            0.000963     0.000450     NO 
 RMS     Force            0.000207     0.000300     YES
 Maximum Displacement     0.514937     0.001800     NO 
 RMS     Displacement     0.111810     0.001200     NO 
 Predicted change in Energy=-9.731496D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun  7 20:43:38 2021, MaxMem=  4294967296 cpu:         9.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.588936   -0.292270   -1.154178
      2          6           0       -2.744817    0.778165   -0.089823
      3          6           0       -4.065305    0.709603    0.669170
      4          1           0       -4.074244    1.487785    1.424076
      5          1           0       -4.189921   -0.252446    1.157174
      6          1           0       -4.919624    0.886343    0.023119
      7          7           0       -1.573675    0.702802    0.792299
      8          1           0       -2.691752    1.720932   -0.631970
      9          1           0       -1.281562    1.632551    1.078471
     10          1           0       -1.801203    0.189189    1.633531
     11          8           0       -3.581716   -0.562202   -1.955138
     12          1           0       -4.375816   -0.055038   -1.773848
     13          8           0       -1.537013   -0.888103   -1.310741
     14         29           0       -0.038550   -0.324246   -0.056841
     15         17           0       -0.081794   -2.288405    1.443745
     16          6           0        2.407916   -0.328527   -1.325202
     17          6           0        2.602304    0.846781   -0.402425
     18          6           0        2.588127    2.144007   -1.208482
     19          1           0        2.778507    2.978516   -0.542297
     20          1           0        1.625045    2.291929   -1.688637
     21          1           0        3.360975    2.128434   -1.968015
     22          7           0        1.525270    0.810456    0.594259
     23          1           0        3.572107    0.732570    0.073179
     24          1           0        1.862983    0.381703    1.454825
     25          1           0        1.213865    1.746763    0.828653
     26          8           0        3.424287   -0.599351   -2.089513
     27          1           0        3.230227   -1.339470   -2.675289
     28          8           0        1.363468   -0.963009   -1.367849
     29          8           0       -0.114356    3.211720    1.392760
     30          8           0        2.283832   -0.771150    2.948627
     31          1           0       -0.056497    3.548034    2.286410
     32          1           0        1.647634   -1.439517    2.665685
     33          1           0        3.126812   -1.212869    3.029629
     34          1           0       -0.225766    3.977181    0.830093
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517558   0.000000
     3  C    2.551080   1.524617   0.000000
     4  H    3.467294   2.136077   1.084219   0.000000
     5  H    2.811955   2.169213   1.085917   1.764376   0.000000
     6  H    2.864832   2.180423   1.085579   1.743296   1.765046
     7  N    2.410332   1.468125   2.494680   2.695957   2.808982
     8  H    2.082367   1.088829   2.145320   2.488567   3.056104
     9  H    3.224730   2.058155   2.961179   2.817707   3.466693
    10  H    2.936605   2.051158   2.515349   2.626202   2.475466
    11  O    1.303845   2.444665   2.956068   3.982979   3.186275
    12  H    1.906098   2.488037   2.578649   3.563421   2.943539
    13  O    1.219045   2.392881   3.586777   4.422851   3.678666
    14  Cu   2.776624   2.922375   4.220271   4.665126   4.325838
    15  Cl   4.125472   4.341356   5.045431   5.495421   4.593904
    16  C    4.999909   5.413093   6.852577   7.271582   7.049782
    17  C    5.367639   5.356691   6.754565   6.951495   7.055139
    18  C    5.721921   5.617581   7.060541   7.193620   7.568438
    19  H    6.315211   5.962666   7.311182   7.283481   7.866786
    20  H    4.972059   4.893198   6.359488   6.543510   6.956028
    21  H    6.474842   6.529283   8.007338   8.197512   8.511841
    22  N    4.604317   4.324656   5.591986   5.701046   5.840381
    23  H    6.365152   6.319191   7.660665   7.801407   7.899012
    24  H    5.203914   4.875955   5.989104   6.039456   6.093307
    25  H    4.748744   4.177672   5.382450   5.327823   5.771107
    26  O    6.093275   6.629793   8.088119   8.539872   8.284774
    27  H    6.105167   6.846179   8.283048   8.840445   8.421876
    28  O    4.014604   4.641449   6.034787   6.585587   6.141724
    29  O    4.988826   3.878088   4.732248   4.318987   5.354081
    30  O    6.387974   6.076172   6.906525   6.917526   6.737050
    31  H    5.744461   4.532739   5.171334   4.596796   5.727480
    32  H    5.818596   5.639553   6.422028   6.546035   6.145062
    33  H    7.142935   6.940549   7.809878   7.856623   7.613349
    34  H    5.267838   4.174395   5.044306   4.621763   5.806140
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438125   0.000000
     8  H    2.467609   2.077312   0.000000
     9  H    3.860840   1.015706   2.218570   0.000000
    10  H    3.578268   1.011552   2.876075   1.631384   0.000000
    11  O    2.793167   3.630547   2.784872   4.394364   4.075949
    12  H    2.100241   3.874459   2.700746   4.534103   4.277677
    13  O    4.045972   2.637252   2.932782   3.482425   3.146283
    14  Cu   5.029593   2.032849   3.398972   2.581292   2.495580
    15  Cl   5.958339   3.405497   5.214907   4.116645   3.021731
    16  C    7.548954   4.626069   5.539627   4.820344   5.170959
    17  C    7.534060   4.345906   5.370648   4.230237   4.895755
    18  C    7.711348   4.837436   5.328084   4.523962   5.582523
    19  H    7.997381   5.089353   5.613670   4.574131   5.786909
    20  H    6.909303   4.348813   4.480773   4.066944   5.215121
    21  H    8.606726   5.831169   6.211810   5.574956   6.586341
    22  N    6.470597   3.107132   4.485073   2.964559   3.539984
    23  H    8.493271   5.195872   6.380441   5.037726   5.621603
    24  H    6.950410   3.514636   5.185929   3.405060   3.673589
    25  H    6.245710   2.976836   4.169884   2.510500   3.487764
    26  O    8.734492   5.914395   6.701796   6.096107   6.464410
    27  H    8.868806   6.266779   6.972162   6.578744   6.798384
    28  O    6.695681   4.008488   4.918320   4.440451   4.511207
    29  O    5.511252   2.963922   3.600687   1.988698   3.469743
    30  O    7.949570   4.658610   6.617219   4.689062   4.397640
    31  H    5.988079   3.553806   4.335875   2.574680   3.840845
    32  H    7.451285   4.298364   6.300256   4.531781   3.951266
    33  H    8.842563   5.547072   7.474635   5.597964   5.310385
    34  H    5.677745   3.541165   3.648202   2.583348   4.180478
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959520   0.000000
    13  O    2.168471   2.994540   0.000000
    14  Cu   4.026683   4.672523   2.033615   0.000000
    15  Cl   5.175097   5.812010   3.415509   2.472155   0.000000
    16  C    6.027197   6.804050   3.984444   2.755713   4.207950
    17  C    6.529798   7.168560   4.579172   2.909441   4.521297
    18  C    6.778497   7.324749   5.120637   3.783911   5.814556
    19  H    7.415203   7.867878   5.845080   4.368034   6.313965
    20  H    5.943690   6.444056   4.500447   3.503524   5.805564
    21  H    7.445848   8.041343   5.789801   4.607060   6.557533
    22  N    5.870683   6.417151   3.986440   2.038876   3.592663
    23  H    7.547694   8.197641   5.535786   3.764387   4.935153
    24  H    6.493347   7.038302   4.562975   2.529689   3.303295
    25  H    6.006530   6.423709   4.368850   2.577154   4.282482
    26  O    7.007389   7.825441   5.030344   4.024758   5.256369
    27  H    6.893861   7.766226   4.979187   4.309507   5.369954
    28  O    4.996038   5.824829   2.902011   2.022972   3.427902
    29  O    6.121560   6.233711   5.112868   3.822322   5.500458
    30  O    7.648217   8.195456   5.723177   3.824398   3.187934
    31  H    6.878367   6.937171   5.900062   4.526113   5.897012
    32  H    7.033333   7.609743   5.124256   3.391046   2.281375
    33  H    8.383054   8.983507   6.379306   4.509486   3.737239
    34  H    6.294912   6.345252   5.474809   4.395905   6.297211
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506869   0.000000
    18  C    2.481839   1.527325   0.000000
    19  H    3.418598   2.143573   1.084644   0.000000
    20  H    2.758942   2.167447   1.086258   1.765211   0.000000
    21  H    2.712598   2.160853   1.083710   1.759142   1.765853
    22  N    2.400141   1.467890   2.481511   2.750063   2.723294
    23  H    2.106357   1.086168   2.145466   2.460262   3.053956
    24  H    2.920604   2.052382   3.274867   3.401489   3.686046
    25  H    3.220508   2.062349   2.489240   2.417607   2.608260
    26  O    1.300203   2.369224   3.000232   3.951208   3.428917
    27  H    1.876416   3.215570   3.833853   4.837221   4.091106
    28  O    1.222807   2.396268   3.343462   4.268430   3.281151
    29  O    5.126648   4.024409   3.899985   3.488192   3.656028
    30  O    4.298480   3.734793   5.086481   5.146966   5.596487
    31  H    5.843355   4.647131   4.602129   4.045143   4.495151
    32  H    4.211829   3.943584   5.360535   5.575755   5.734485
    33  H    4.501491   4.036863   5.433266   5.517942   6.066378
    34  H    5.488233   4.395053   3.928653   3.450571   3.550997
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416449   0.000000
    23  H    2.481831   2.113559   0.000000
    24  H    4.124425   1.019046   2.225569   0.000000
    25  H    3.546421   1.014191   2.675936   1.636104   0.000000
    26  O    2.731224   3.577213   2.544229   3.995306   4.348092
    27  H    3.541707   4.268372   3.458946   4.678636   5.086074
    28  O    3.729243   2.649759   3.135225   3.166268   3.491399
    29  O    4.954416   3.015302   4.634381   3.452929   2.056329
    30  O    5.808717   2.935974   3.491279   1.933294   3.461070
    31  H    5.638662   3.586042   5.098234   3.794943   2.642623
    32  H    6.094012   3.060745   3.891355   2.197589   3.703407
    33  H    6.016276   3.548212   3.567018   2.572922   4.154886
    34  H    4.910396   3.626278   5.052154   4.204834   2.654676
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963622   0.000000
    28  O    2.213599   2.309959   0.000000
    29  O    6.258792   6.960502   5.218552   0.000000
    30  O    5.168463   5.731237   4.417674   4.902580   0.000000
    31  H    6.961707   7.701214   5.976573   0.956590   4.956917
    32  H    5.145316   5.571410   4.071511   5.134097   0.965152
    33  H    5.164350   5.707259   4.744430   5.723766   0.955140
    34  H    6.541532   7.245576   5.635787   0.956523   5.773467
                   31         32         33         34
    31  H    0.000000
    32  H    5.284277   0.000000
    33  H    5.775122   1.540062   0.000000
    34  H    1.527637   6.018276   6.558533   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.20D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.587236   -0.313249   -1.148980
      2          6           0       -2.742904    0.777979   -0.105921
      3          6           0       -4.064250    0.725850    0.652884
      4          1           0       -4.073016    1.518655    1.392421
      5          1           0       -4.190536   -0.226324    1.159474
      6          1           0       -4.917692    0.890945    0.002606
      7          7           0       -1.572758    0.718479    0.778731
      8          1           0       -2.688138    1.709900   -0.666342
      9          1           0       -1.279808    1.653296    1.046975
     10          1           0       -1.801771    0.221686    1.629606
     11          8           0       -3.579522   -0.597604   -1.945548
     12          1           0       -4.373191   -0.086043   -1.775041
     13          8           0       -1.535879   -0.913287   -1.292762
     14         29           0       -0.038015   -0.326812   -0.048557
     15         17           0       -0.085183   -2.261200    1.490099
     16          6           0        2.409741   -0.358818   -1.314030
     17          6           0        2.604614    0.834076   -0.414206
     18          6           0        2.592839    2.115308   -1.245487
     19          1           0        2.783551    2.962456   -0.595548
     20          1           0        1.630430    2.254964   -1.729451
     21          1           0        3.366445    2.083962   -2.003761
     22          7           0        1.526517    0.818534    0.581869
     23          1           0        3.573790    0.728027    0.064555
     24          1           0        1.862827    0.406286    1.451007
     25          1           0        1.216011    1.759617    0.797585
     26          8           0        3.426563   -0.645751   -2.071835
     27          1           0        3.232204   -1.396949   -2.643231
     28          8           0        1.364567   -0.992764   -1.345356
     29          8           0       -0.111005    3.236912    1.331549
     30          8           0        2.280745   -0.717639    2.967504
     31          1           0       -0.053652    3.590566    2.218513
     32          1           0        1.644024   -1.390650    2.697018
     33          1           0        3.123103   -1.158698    3.058010
     34          1           0       -0.220908    3.991357    0.753908
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4515754      0.2634626      0.2616981
 Leave Link  202 at Mon Jun  7 20:43:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.6734964416 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2647
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.63D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     158
 GePol: Fraction of low-weight points (<1% of avg)   =       5.97%
 GePol: Cavity surface area                          =    351.813 Ang**2
 GePol: Cavity volume                                =    360.854 Ang**3
 Leave Link  301 at Mon Jun  7 20:43:38 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.31D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.78D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon Jun  7 20:43:40 2021, MaxMem=  4294967296 cpu:        26.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun  7 20:43:40 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999953    0.009670    0.000640    0.000732 Ang=   1.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.993918   -0.109250   -0.009995   -0.009560 Ang= -12.64 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 6.08D-02
 Max alpha theta=  3.039 degrees.
 Max  beta theta=  3.042 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Leave Link  401 at Mon Jun  7 20:43:43 2021, MaxMem=  4294967296 cpu:        38.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21019827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2623.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.37D-15 for   1242    183.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.77D-15 for   2633.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.94D-11 for   1306    518.
 E= -2900.40882197407    
 DIIS: error= 1.35D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40882197407     IErMin= 1 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-05 BMatP= 3.58D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.102 Goal=   None    Shift=    0.000
 Gap=   230.188 Goal=   None    Shift=    0.000
 RMSDP=8.66D-05 MaxDP=1.56D-02              OVMax= 3.01D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.17D-05    CP:  1.00D+00
 E= -2900.40882283504     Delta-E=       -0.000000860969 Rises=F Damp=F
 DIIS: error= 7.44D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40882283504     IErMin= 2 ErrMin= 7.44D-06
 ErrMax= 7.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 3.58D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.621D-02 0.994D+00
 Coeff:      0.621D-02 0.994D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.68D-03 DE=-8.61D-07 OVMax= 7.93D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.41D-06    CP:  1.00D+00  1.07D+00
 E= -2900.40882282841     Delta-E=        0.000000006632 Rises=F Damp=F
 DIIS: error= 9.29D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2900.40882283504     IErMin= 2 ErrMin= 7.44D-06
 ErrMax= 9.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 2.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-02 0.544D+00 0.458D+00
 Coeff:     -0.225D-02 0.544D+00 0.458D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.86D-06 MaxDP=2.64D-04 DE= 6.63D-09 OVMax= 5.21D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.81D-06    CP:  1.00D+00  1.09D+00  7.74D-01
 E= -2900.40882288469     Delta-E=       -0.000000056278 Rises=F Damp=F
 DIIS: error= 7.26D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40882288469     IErMin= 4 ErrMin= 7.26D-07
 ErrMax= 7.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 2.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-02 0.142D+00 0.151D+00 0.708D+00
 Coeff:     -0.103D-02 0.142D+00 0.151D+00 0.708D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.20D-07 MaxDP=1.73D-04 DE=-5.63D-08 OVMax= 5.83D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.33D-07    CP:  1.00D+00  1.09D+00  7.29D-01  8.25D-01
 E= -2900.40882288517     Delta-E=       -0.000000000487 Rises=F Damp=F
 DIIS: error= 2.52D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40882288517     IErMin= 5 ErrMin= 2.52D-07
 ErrMax= 2.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-10 BMatP= 3.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.616D-04-0.270D-01-0.749D-02 0.292D+00 0.743D+00
 Coeff:     -0.616D-04-0.270D-01-0.749D-02 0.292D+00 0.743D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.96D-07 MaxDP=5.09D-05 DE=-4.87D-10 OVMax= 3.49D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  1.00D+00  1.10D+00  7.30D-01  8.32D-01  1.06D+00
 E= -2900.40882288547     Delta-E=       -0.000000000295 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40882288547     IErMin= 6 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 6.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.332D-04-0.180D-01-0.986D-02 0.584D-01 0.299D+00 0.671D+00
 Coeff:      0.332D-04-0.180D-01-0.986D-02 0.584D-01 0.299D+00 0.671D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=3.42D-05 DE=-2.95D-10 OVMax= 1.05D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.20D-08    CP:  1.00D+00  1.09D+00  7.31D-01  8.15D-01  1.15D+00
                    CP:  1.12D+00
 E= -2900.40882288527     Delta-E=        0.000000000202 Rises=F Damp=F
 DIIS: error= 9.46D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -2900.40882288547     IErMin= 7 ErrMin= 9.46D-08
 ErrMax= 9.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 6.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-04-0.779D-02-0.488D-02-0.740D-03 0.830D-01 0.300D+00
 Coeff-Com:  0.630D+00
 Coeff:      0.304D-04-0.779D-02-0.488D-02-0.740D-03 0.830D-01 0.300D+00
 Coeff:      0.630D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.82D-08 MaxDP=1.15D-05 DE= 2.02D-10 OVMax= 9.21D-07

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.60D-08    CP:  1.00D+00  1.09D+00  7.31D-01  8.17D-01  1.19D+00
                    CP:  1.26D+00  9.43D-01
 E= -2900.40882288540     Delta-E=       -0.000000000132 Rises=F Damp=F
 DIIS: error= 8.52D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 6 EnMin= -2900.40882288547     IErMin= 8 ErrMin= 8.52D-08
 ErrMax= 8.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-12 BMatP= 1.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-05 0.430D-02 0.249D-02-0.258D-01-0.771D-01-0.134D+00
 Coeff-Com:  0.299D+00 0.932D+00
 Coeff:     -0.181D-05 0.430D-02 0.249D-02-0.258D-01-0.771D-01-0.134D+00
 Coeff:      0.299D+00 0.932D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.75D-08 MaxDP=1.78D-05 DE=-1.32D-10 OVMax= 1.44D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.07D-08    CP:  1.00D+00  1.09D+00  7.31D-01  8.14D-01  1.22D+00
                    CP:  1.29D+00  1.35D+00  1.34D+00
 E= -2900.40882288541     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 7.58D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 6 EnMin= -2900.40882288547     IErMin= 9 ErrMin= 7.58D-08
 ErrMax= 7.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-12 BMatP= 6.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.905D-05 0.260D-02 0.161D-02-0.133D-02-0.292D-01-0.120D+00
 Coeff-Com: -0.133D+00 0.708D-01 0.121D+01
 Coeff:     -0.905D-05 0.260D-02 0.161D-02-0.133D-02-0.292D-01-0.120D+00
 Coeff:     -0.133D+00 0.708D-01 0.121D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.15D-08 MaxDP=4.80D-06 DE=-7.28D-12 OVMax= 1.67D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.94D-08    CP:  1.00D+00  1.09D+00  7.31D-01  8.12D-01  1.21D+00
                    CP:  1.33D+00  1.55D+00  1.78D+00  1.70D+00
 E= -2900.40882288536     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 6.45D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 6 EnMin= -2900.40882288547     IErMin=10 ErrMin= 6.45D-08
 ErrMax= 6.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 3.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-05-0.475D-02-0.292D-02 0.279D-01 0.851D-01 0.158D+00
 Coeff-Com: -0.298D+00-0.111D+01-0.289D-01 0.217D+01
 Coeff:      0.217D-05-0.475D-02-0.292D-02 0.279D-01 0.851D-01 0.158D+00
 Coeff:     -0.298D+00-0.111D+01-0.289D-01 0.217D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.15D-08 MaxDP=1.09D-05 DE= 4.18D-11 OVMax= 3.76D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.95D-08    CP:  1.00D+00  1.09D+00  7.35D-01  8.14D-01  1.18D+00
                    CP:  1.29D+00  1.88D+00  2.43D+00  3.00D+00  3.00D+00
 E= -2900.40882288543     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 3.90D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin= 6 EnMin= -2900.40882288547     IErMin=11 ErrMin= 3.90D-08
 ErrMax= 3.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.643D-05-0.350D-02-0.229D-02 0.118D-01 0.487D-01 0.154D+00
 Coeff-Com: -0.626D-01-0.404D+00-0.888D+00 0.920D+00 0.123D+01
 Coeff:      0.643D-05-0.350D-02-0.229D-02 0.118D-01 0.487D-01 0.154D+00
 Coeff:     -0.626D-01-0.404D+00-0.888D+00 0.920D+00 0.123D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.49D-08 MaxDP=1.19D-05 DE=-7.00D-11 OVMax= 3.01D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.02D-08    CP:  1.00D+00  1.09D+00  7.38D-01  8.21D-01  1.14D+00
                    CP:  1.21D+00  1.98D+00  2.91D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2900.40882288542     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.99D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin= 6 EnMin= -2900.40882288547     IErMin=12 ErrMin= 1.99D-08
 ErrMax= 1.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-13 BMatP= 1.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.626D-06 0.173D-02 0.997D-03-0.119D-01-0.364D-01-0.348D-01
 Coeff-Com:  0.987D-01 0.556D+00-0.302D+00-0.862D+00 0.302D+00 0.129D+01
 Coeff:      0.626D-06 0.173D-02 0.997D-03-0.119D-01-0.364D-01-0.348D-01
 Coeff:      0.987D-01 0.556D+00-0.302D+00-0.862D+00 0.302D+00 0.129D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.59D-08 MaxDP=8.18D-06 DE= 1.46D-11 OVMax= 2.07D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.85D-08    CP:  1.00D+00  1.09D+00  7.39D-01  8.24D-01  1.12D+00
                    CP:  1.17D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.90D+00
 E= -2900.40882288550     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 6.31D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40882288550     IErMin=13 ErrMin= 6.31D-09
 ErrMax= 6.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-14 BMatP= 4.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-05 0.122D-02 0.789D-03-0.565D-02-0.198D-01-0.395D-01
 Coeff-Com:  0.279D-01 0.247D+00 0.102D+00-0.396D+00-0.219D+00 0.309D+00
 Coeff-Com:  0.992D+00
 Coeff:     -0.132D-05 0.122D-02 0.789D-03-0.565D-02-0.198D-01-0.395D-01
 Coeff:      0.279D-01 0.247D+00 0.102D+00-0.396D+00-0.219D+00 0.309D+00
 Coeff:      0.992D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.68D-08 MaxDP=2.88D-06 DE=-8.09D-11 OVMax= 5.91D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.98D-09    CP:  1.00D+00  1.09D+00  7.39D-01  8.22D-01  1.11D+00
                    CP:  1.18D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00  1.29D+00
 E= -2900.40882288532     Delta-E=        0.000000000186 Rises=F Damp=F
 DIIS: error= 4.63D-09 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2900.40882288550     IErMin=14 ErrMin= 4.63D-09
 ErrMax= 4.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-14 BMatP= 8.34D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.425D-06-0.163D-04 0.321D-04 0.740D-03 0.184D-02-0.326D-02
 Coeff-Com: -0.142D-01-0.345D-01 0.696D-01 0.651D-01-0.109D+00-0.146D+00
 Coeff-Com:  0.245D+00 0.925D+00
 Coeff:     -0.425D-06-0.163D-04 0.321D-04 0.740D-03 0.184D-02-0.326D-02
 Coeff:     -0.142D-01-0.345D-01 0.696D-01 0.651D-01-0.109D+00-0.146D+00
 Coeff:      0.245D+00 0.925D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.53D-09 MaxDP=3.17D-07 DE= 1.86D-10 OVMax= 1.78D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2900.40882289     A.U. after   14 cycles
            NFock= 14  Conv=0.35D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890799668268D+03 PE=-1.074433662222D+04 EE= 3.014454634629D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon Jun  7 20:46:57 2021, MaxMem=  4294967296 cpu:      3023.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13116637D+03


 **** Warning!!: The largest beta MO coefficient is  0.13122421D+03

 Leave Link  801 at Mon Jun  7 20:46:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon Jun  7 20:47:00 2021, MaxMem=  4294967296 cpu:        42.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun  7 20:47:01 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun  7 20:54:26 2021, MaxMem=  4294967296 cpu:      6942.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.83D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.62D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 6.90D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.02D-03 3.97D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.22D-05 5.59D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.76D-07 4.07D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.21D-09 2.49D-06.
     34 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.62D-11 1.98D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.22D-13 1.63D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 2.30D-15 2.88D-09.
      1 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 2.59D-16 1.22D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.38D-14
 Solved reduced A of dimension   750 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jun  7 21:26:35 2021, MaxMem=  4294967296 cpu:     30479.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Mon Jun  7 21:26:48 2021, MaxMem=  4294967296 cpu:       212.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jun  7 21:26:49 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jun  7 21:32:09 2021, MaxMem=  4294967296 cpu:      5058.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.48478043D-01 6.17028662D+00-1.24218980D+00
 Polarizability= 1.96084895D+02 8.55648132D-02 1.68051738D+02
                -2.17185675D+00 2.12435791D+00 1.63216715D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000043257   -0.000031300   -0.000023270
      2        6          -0.000082418   -0.000136529    0.000004411
      3        6           0.000063379    0.000033265    0.000008519
      4        1           0.000034126    0.000014796   -0.000022198
      5        1           0.000006264    0.000004946   -0.000044767
      6        1          -0.000011290   -0.000116386   -0.000131802
      7        7           0.000069726    0.000063541    0.000107006
      8        1           0.000013617   -0.000028587   -0.000010449
      9        1           0.000044773    0.000039331   -0.000030692
     10        1          -0.000042663    0.000037910   -0.000007637
     11        8          -0.000072933    0.000063880   -0.000010288
     12        1           0.000113514    0.000084638    0.000048375
     13        8           0.000004754    0.000034087    0.000063428
     14       29          -0.000191756    0.000074780   -0.000021435
     15       17           0.000034725    0.000004487    0.000004536
     16        6          -0.000109103    0.000067704   -0.000017106
     17        6           0.000087930   -0.000096082    0.000022081
     18        6           0.000015263    0.000045732   -0.000018053
     19        1          -0.000026792   -0.000044655   -0.000023449
     20        1           0.000038233   -0.000082510    0.000018387
     21        1           0.000011538   -0.000004923   -0.000003349
     22        7          -0.000121075   -0.000008500   -0.000078211
     23        1          -0.000056001   -0.000023047    0.000018983
     24        1          -0.000016355    0.000058459    0.000036891
     25        1           0.000087778    0.000004465   -0.000015433
     26        8          -0.000017669    0.000051822    0.000009320
     27        1          -0.000032352   -0.000059007    0.000053844
     28        8           0.000246699   -0.000013396    0.000070542
     29        8          -0.000005332   -0.000028737   -0.000027754
     30        8          -0.000074451   -0.000074930   -0.000023761
     31        1           0.000010894   -0.000012603    0.000029972
     32        1           0.000059152    0.000013242    0.000036420
     33        1          -0.000036973    0.000009498    0.000008707
     34        1          -0.000001946    0.000054608   -0.000031768
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000246699 RMS     0.000060053
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jun  7 21:32:09 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000268265 RMS     0.000054371
 Search for a local minimum.
 Step number   6 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .54371D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0 -1  0
     Eigenvalues ---   -0.00016   0.00008   0.00039   0.00150   0.00208
     Eigenvalues ---    0.00250   0.00290   0.00326   0.00329   0.00344
     Eigenvalues ---    0.00360   0.00378   0.00428   0.00595   0.00656
     Eigenvalues ---    0.00780   0.00919   0.01085   0.01113   0.01211
     Eigenvalues ---    0.01282   0.01318   0.01496   0.01671   0.01934
     Eigenvalues ---    0.02256   0.02504   0.02731   0.03001   0.03055
     Eigenvalues ---    0.03225   0.03413   0.03482   0.03841   0.04011
     Eigenvalues ---    0.04119   0.04579   0.04641   0.04737   0.04824
     Eigenvalues ---    0.04849   0.04901   0.04960   0.05347   0.05576
     Eigenvalues ---    0.05717   0.06016   0.06771   0.07504   0.07654
     Eigenvalues ---    0.08453   0.08649   0.11723   0.12434   0.12744
     Eigenvalues ---    0.13313   0.13482   0.15810   0.16030   0.16290
     Eigenvalues ---    0.16813   0.17078   0.17768   0.20219   0.21040
     Eigenvalues ---    0.23662   0.25105   0.27127   0.28676   0.29714
     Eigenvalues ---    0.31152   0.31310   0.33673   0.33940   0.35959
     Eigenvalues ---    0.36075   0.36103   0.36283   0.36329   0.36522
     Eigenvalues ---    0.36978   0.37110   0.42087   0.45695   0.45755
     Eigenvalues ---    0.47131   0.50454   0.51087   0.52204   0.55203
     Eigenvalues ---    0.56231   0.57196   0.57856   0.58101   0.78721
     Eigenvalues ---    0.82106
 Eigenvalue     1 is  -1.64D-04 should be greater than     0.000000 Eigenvector:
                          D4        D1        D6        D3        D5
   1                   -0.26327  -0.25105  -0.24936  -0.23714  -0.21805
                          D2        D25       D28       D24       D27
   1                   -0.20583   0.20531   0.20452   0.19354   0.19275
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.75059958D-04 EMin=-1.64468213D-04
 I=     1 Eig=   -1.64D-04 Dot1= -7.72D-06
 I=     1 Stepn= -1.88D-01 RXN=   1.88D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  7.72D-06.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  1.88D-01 in eigenvector direction(s).  Step.Grad= -2.67D-06.
 Quintic linear search produced a step of -0.06192.
 Iteration  1 RMS(Cart)=  0.03458702 RMS(Int)=  0.00037957
 Iteration  2 RMS(Cart)=  0.00073924 RMS(Int)=  0.00002939
 Iteration  3 RMS(Cart)=  0.00000026 RMS(Int)=  0.00002939
 ITry= 1 IFail=0 DXMaxC= 1.72D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86777  -0.00023   0.00009   0.00037   0.00042   2.86819
    R2        2.46391  -0.00009   0.00001   0.00058   0.00059   2.46450
    R3        2.30366  -0.00007   0.00006  -0.00011  -0.00004   2.30362
    R4        2.88111  -0.00015   0.00011   0.00129   0.00140   2.88251
    R5        2.77436   0.00001   0.00005   0.00048   0.00049   2.77484
    R6        2.05759  -0.00003  -0.00006  -0.00023  -0.00029   2.05730
    R7        2.04888   0.00000  -0.00001   0.00001   0.00000   2.04888
    R8        2.05209  -0.00001  -0.00004  -0.00020  -0.00023   2.05185
    R9        2.05145   0.00006  -0.00008  -0.00072  -0.00080   2.05065
   R10        1.91941   0.00004   0.00001  -0.00008  -0.00008   1.91933
   R11        1.91156  -0.00001  -0.00002  -0.00014  -0.00016   1.91139
   R12        3.84153  -0.00002  -0.00040  -0.00149  -0.00189   3.83964
   R13        3.75810   0.00001   0.00052  -0.00007   0.00045   3.75854
   R14        1.81323  -0.00003  -0.00001  -0.00005  -0.00005   1.81318
   R15        3.84298   0.00000  -0.00099   0.00097   0.00003   3.84301
   R16        4.67170   0.00000   0.00209   0.00056   0.00265   4.67435
   R17        3.85292  -0.00010  -0.00020   0.00088   0.00069   3.85360
   R18        3.82286   0.00004  -0.00064  -0.00171  -0.00237   3.82050
   R19        2.84757  -0.00009  -0.00002   0.00003   0.00001   2.84758
   R20        2.45703  -0.00007  -0.00001  -0.00007  -0.00008   2.45695
   R21        2.31077  -0.00013   0.00003   0.00008   0.00011   2.31088
   R22        2.88623  -0.00002  -0.00005   0.00008   0.00004   2.88627
   R23        2.77391   0.00000   0.00004  -0.00009  -0.00004   2.77387
   R24        2.05256  -0.00005   0.00000  -0.00002  -0.00003   2.05253
   R25        2.04968  -0.00005  -0.00001   0.00000  -0.00001   2.04967
   R26        2.05273  -0.00004  -0.00005   0.00005   0.00000   2.05273
   R27        2.04792   0.00001  -0.00001   0.00000  -0.00002   2.04790
   R28        1.92572   0.00000   0.00000  -0.00002  -0.00002   1.92570
   R29        1.91654  -0.00002   0.00001  -0.00002   0.00000   1.91654
   R30        3.65340   0.00002  -0.00017  -0.00049  -0.00067   3.65273
   R31        3.88590   0.00001   0.00133  -0.00044   0.00089   3.88678
   R32        1.82098   0.00002   0.00001   0.00000   0.00001   1.82099
   R33        1.80769   0.00003   0.00000  -0.00001   0.00000   1.80769
   R34        1.80757   0.00005   0.00001   0.00000   0.00001   1.80757
   R35        1.82387  -0.00006   0.00001  -0.00002   0.00000   1.82387
   R36        1.80495  -0.00002   0.00000  -0.00001  -0.00001   1.80494
    A1        2.09286  -0.00027  -0.00012  -0.00080  -0.00083   2.09203
    A2        2.12172   0.00002   0.00021   0.00180   0.00183   2.12355
    A3        2.06798   0.00025  -0.00008  -0.00092  -0.00092   2.06707
    A4        1.98931  -0.00016  -0.00031  -0.00275  -0.00300   1.98631
    A5        1.87891   0.00009   0.00021   0.00168   0.00171   1.88063
    A6        1.83021  -0.00002   0.00038   0.00359   0.00398   1.83420
    A7        1.97086   0.00008  -0.00074  -0.00597  -0.00665   1.96421
    A8        1.90607   0.00005   0.00013   0.00144   0.00155   1.90761
    A9        1.88046  -0.00005   0.00044   0.00303   0.00350   1.88396
   A10        1.89809  -0.00001  -0.00006  -0.00085  -0.00091   1.89718
   A11        1.94223  -0.00003  -0.00046  -0.00319  -0.00366   1.93857
   A12        1.95845  -0.00009   0.00050   0.00408   0.00458   1.96303
   A13        1.89866   0.00003   0.00007   0.00064   0.00071   1.89937
   A14        1.86609   0.00009   0.00032   0.00233   0.00265   1.86874
   A15        1.89797   0.00001  -0.00035  -0.00284  -0.00319   1.89478
   A16        1.93020   0.00005   0.00041   0.00032   0.00079   1.93099
   A17        1.92444   0.00001  -0.00021  -0.00142  -0.00160   1.92284
   A18        1.95773  -0.00009   0.00054   0.00476   0.00516   1.96290
   A19        1.87042   0.00000   0.00006   0.00030   0.00033   1.87075
   A20        1.94226   0.00001  -0.00028  -0.00095  -0.00118   1.94107
   A21        1.83455   0.00002  -0.00060  -0.00340  -0.00397   1.83058
   A22        2.79399  -0.00004  -0.00081  -0.00004  -0.00087   2.79312
   A23        1.98741  -0.00024   0.00010   0.00217   0.00228   1.98968
   A24        2.00548  -0.00002   0.00018   0.00058   0.00062   2.00610
   A25        1.41132   0.00000   0.00042   0.00006   0.00047   1.41179
   A26        1.70586   0.00001  -0.00118  -0.00239  -0.00357   1.70229
   A27        1.73619   0.00001  -0.00016  -0.00137  -0.00151   1.73468
   A28        2.83574   0.00004   0.00214   0.00545   0.00759   2.84333
   A29        1.71235   0.00003  -0.00071   0.00475   0.00405   1.71640
   A30        2.72972   0.00001   0.00168  -0.00615  -0.00448   2.72524
   A31        1.59434   0.00002   0.00070   0.00119   0.00194   1.59628
   A32        1.83563  -0.00003  -0.00092   0.00173   0.00081   1.83644
   A33        1.72604  -0.00004  -0.00084  -0.00273  -0.00357   1.72247
   A34        1.42135  -0.00002   0.00030   0.00040   0.00072   1.42207
   A35        2.00601   0.00004  -0.00002   0.00005   0.00002   2.00602
   A36        2.13678   0.00003   0.00010   0.00002   0.00013   2.13691
   A37        2.14017  -0.00007  -0.00007  -0.00007  -0.00015   2.14002
   A38        1.91567  -0.00003   0.00021  -0.00019   0.00001   1.91568
   A39        1.87743   0.00000   0.00019   0.00009   0.00030   1.87773
   A40        1.87687   0.00000  -0.00020   0.00012  -0.00008   1.87678
   A41        1.95255   0.00001  -0.00005  -0.00032  -0.00038   1.95217
   A42        1.90571   0.00003   0.00000   0.00009   0.00010   1.90581
   A43        1.93393  -0.00002  -0.00016   0.00022   0.00006   1.93399
   A44        1.90466   0.00001  -0.00006  -0.00003  -0.00009   1.90457
   A45        1.93604  -0.00010  -0.00017  -0.00011  -0.00028   1.93576
   A46        1.92950   0.00003   0.00016   0.00014   0.00030   1.92980
   A47        1.89900   0.00003  -0.00004  -0.00010  -0.00014   1.89885
   A48        1.89268   0.00000   0.00005   0.00003   0.00008   1.89276
   A49        1.90121   0.00002   0.00006   0.00007   0.00013   1.90135
   A50        1.93876   0.00000   0.00031  -0.00027   0.00006   1.93881
   A51        1.86472  -0.00004   0.00013   0.00017   0.00030   1.86502
   A52        1.93060   0.00004  -0.00042  -0.00081  -0.00122   1.92938
   A53        1.91840   0.00000  -0.00009   0.00083   0.00073   1.91913
   A54        1.93839   0.00000   0.00002  -0.00026  -0.00026   1.93813
   A55        1.87027   0.00000   0.00005   0.00039   0.00044   1.87071
   A56        2.73743  -0.00003  -0.00111   0.00020  -0.00089   2.73654
   A57        1.93896  -0.00010  -0.00005   0.00007   0.00002   1.93898
   A58        1.98835  -0.00001   0.00014   0.00030   0.00045   1.98879
   A59        1.33876   0.00001   0.00035  -0.00088  -0.00056   1.33820
   A60        2.05140  -0.00002  -0.00029   0.00608   0.00578   2.05718
   A61        2.06478   0.00001  -0.00021  -0.00573  -0.00593   2.05885
   A62        2.05746  -0.00002  -0.00039   0.00480   0.00441   2.06187
   A63        2.07599   0.00000   0.00059  -0.00439  -0.00380   2.07218
   A64        1.84963   0.00001  -0.00001   0.00005   0.00004   1.84967
   A65        1.61375   0.00005  -0.00017   0.00165   0.00147   1.61522
   A66        2.13344  -0.00001  -0.00006   0.00216   0.00210   2.13554
   A67        1.86123  -0.00001   0.00001   0.00003   0.00003   1.86126
   A68        3.00194  -0.00005   0.00143  -0.00507  -0.00364   2.99830
   A69        2.96319  -0.00017  -0.00090   0.00214   0.00125   2.96444
    D1        0.77532   0.00000   0.00518   0.04707   0.05225   0.82757
    D2        2.97581   0.00006   0.00417   0.03859   0.04276   3.01857
    D3       -1.30827   0.00004   0.00494   0.04446   0.04939  -1.25888
    D4       -2.40481  -0.00004   0.00546   0.04936   0.05481  -2.35001
    D5       -0.20433   0.00003   0.00444   0.04088   0.04532  -0.15901
    D6        1.79478   0.00000   0.00522   0.04675   0.05195   1.84673
    D7       -0.03573   0.00003   0.00189   0.02045   0.02234  -0.01339
    D8       -3.13995   0.00007   0.00163   0.01817   0.01980  -3.12015
    D9       -0.00731  -0.00004  -0.00068  -0.02786  -0.02856  -0.03587
   D10        3.09627  -0.00008  -0.00041  -0.02560  -0.02604   3.07023
   D11        3.11138   0.00006   0.00248   0.01156   0.01399   3.12537
   D12        1.02021   0.00004   0.00270   0.01327   0.01593   1.03614
   D13       -1.11105   0.00012   0.00314   0.01635   0.01945  -1.09159
   D14        0.96007   0.00000   0.00302   0.01631   0.01937   0.97944
   D15       -1.13110  -0.00002   0.00325   0.01802   0.02132  -1.10979
   D16        3.02083   0.00006   0.00369   0.02111   0.02484   3.04567
   D17       -1.13170  -0.00003   0.00285   0.01534   0.01819  -1.11351
   D18        3.06032  -0.00005   0.00308   0.01706   0.02013   3.08045
   D19        0.92907   0.00003   0.00351   0.02014   0.02365   0.95272
   D20        2.48597  -0.00002  -0.00549  -0.02942  -0.03494   2.45103
   D21       -1.73168   0.00001  -0.00529  -0.02975  -0.03504  -1.76672
   D22        0.30646  -0.00001  -0.00583  -0.03195  -0.03783   0.26863
   D23       -1.58588  -0.00011  -0.00625  -0.03597  -0.04222  -1.62810
   D24        0.47966  -0.00007  -0.00605  -0.03629  -0.04232   0.43733
   D25        2.51780  -0.00010  -0.00660  -0.03850  -0.04511   2.47269
   D26        0.52054  -0.00002  -0.00624  -0.03582  -0.04205   0.47848
   D27        2.58608   0.00001  -0.00604  -0.03614  -0.04216   2.54392
   D28       -1.65897  -0.00001  -0.00659  -0.03835  -0.04495  -1.70392
   D29       -2.21579   0.00005  -0.00516   0.00937   0.00426  -2.21153
   D30        1.96922   0.00002  -0.00518   0.01073   0.00555   1.97477
   D31       -0.02752  -0.00001  -0.00436   0.01511   0.01070  -0.01682
   D32       -0.25776   0.00002   0.00459   0.01691   0.02153  -0.23623
   D33       -1.95122  -0.00001   0.00510   0.01171   0.01683  -1.93439
   D34        2.46643   0.00002   0.00632   0.01071   0.01705   2.48347
   D35        0.86831   0.00003   0.00519   0.01237   0.01757   0.88588
   D36       -2.43060   0.00000   0.00386   0.01364   0.01751  -2.41310
   D37        2.15913  -0.00002   0.00437   0.00843   0.01280   2.17193
   D38        0.29359   0.00001   0.00559   0.00743   0.01302   0.30661
   D39       -1.30453   0.00002   0.00446   0.00909   0.01354  -1.29099
   D40        1.83363  -0.00001   0.00426   0.01566   0.01992   1.85355
   D41        0.14017  -0.00004   0.00477   0.01046   0.01521   0.15539
   D42       -1.72537   0.00000   0.00599   0.00946   0.01543  -1.70994
   D43        2.95971   0.00000   0.00485   0.01111   0.01595   2.97565
   D44       -0.15678   0.00001   0.00056  -0.02373  -0.02316  -0.17994
   D45       -2.15965   0.00003   0.00084  -0.02862  -0.02779  -2.18743
   D46        1.86692   0.00002   0.00141  -0.02914  -0.02772   1.83920
   D47        0.15071   0.00002  -0.00226   0.00533   0.00307   0.15378
   D48        1.83660   0.00003  -0.00331   0.00220  -0.00111   1.83549
   D49       -1.46848  -0.00002  -0.00280   0.00832   0.00552  -1.46297
   D50       -2.71553  -0.00001  -0.00410  -0.00015  -0.00423  -2.71976
   D51       -2.55401  -0.00004  -0.00503  -0.00756  -0.01260  -2.56661
   D52        1.63692  -0.00002  -0.00518  -0.00852  -0.01370   1.62322
   D53       -0.39302  -0.00002  -0.00509  -0.00866  -0.01376  -0.40678
   D54       -1.00330   0.00001  -0.00409  -0.01130  -0.01539  -1.01868
   D55       -3.09554   0.00003  -0.00424  -0.01225  -0.01649  -3.11203
   D56        1.15770   0.00003  -0.00415  -0.01240  -0.01655   1.14115
   D57        1.97056  -0.00004  -0.00354  -0.00499  -0.00853   1.96203
   D58       -0.12169  -0.00002  -0.00369  -0.00594  -0.00963  -0.13132
   D59       -2.15164  -0.00002  -0.00360  -0.00609  -0.00969  -2.16132
   D60        0.27828   0.00000  -0.00285  -0.00204  -0.00489   0.27339
   D61       -1.81396   0.00002  -0.00299  -0.00300  -0.00599  -1.81995
   D62        2.43928   0.00002  -0.00290  -0.00314  -0.00605   2.43323
   D63        1.50387  -0.00003   0.00286  -0.00010   0.00276   1.50663
   D64        2.60457  -0.00001   0.00360  -0.00429  -0.00072   2.60385
   D65       -1.96077   0.00001   0.00294   0.00059   0.00353  -1.95724
   D66       -0.14311  -0.00002   0.00214   0.00271   0.00485  -0.13826
   D67        1.25061   0.00000  -0.00150   0.00147  -0.00004   1.25057
   D68       -2.90440   0.00000  -0.00132   0.00102  -0.00030  -2.90471
   D69       -0.82060  -0.00002  -0.00151   0.00140  -0.00011  -0.82071
   D70       -1.86859  -0.00002  -0.00163   0.00165   0.00002  -1.86857
   D71        0.25958  -0.00003  -0.00145   0.00120  -0.00024   0.25934
   D72        2.34338  -0.00005  -0.00164   0.00158  -0.00005   2.34333
   D73       -3.10885  -0.00005  -0.00032  -0.00001  -0.00032  -3.10917
   D74        0.01030  -0.00002  -0.00019  -0.00019  -0.00038   0.00993
   D75       -0.03015   0.00003  -0.00096  -0.00291  -0.00388  -0.03403
   D76        3.13555   0.00000  -0.00110  -0.00271  -0.00381   3.13174
   D77       -3.09232  -0.00003   0.00067   0.00094   0.00162  -3.09070
   D78        1.09889  -0.00002   0.00086   0.00115   0.00202   1.10091
   D79       -1.01214   0.00000   0.00079   0.00104   0.00184  -1.01029
   D80        1.10818  -0.00002   0.00032   0.00116   0.00147   1.10965
   D81       -0.98380  -0.00001   0.00051   0.00137   0.00188  -0.98192
   D82       -3.09482   0.00001   0.00044   0.00126   0.00169  -3.09313
   D83       -1.03900  -0.00003   0.00055   0.00103   0.00158  -1.03741
   D84       -3.13097  -0.00002   0.00075   0.00124   0.00199  -3.12899
   D85        1.04119   0.00000   0.00068   0.00113   0.00180   1.04299
   D86       -0.34489   0.00001   0.00302   0.00130   0.00433  -0.34056
   D87        1.71511  -0.00004   0.00332   0.00187   0.00519   1.72030
   D88       -2.50144  -0.00004   0.00333   0.00272   0.00604  -2.49539
   D89        1.76020  -0.00003   0.00338   0.00093   0.00431   1.76451
   D90       -2.46299  -0.00007   0.00367   0.00150   0.00517  -2.45781
   D91       -0.39635  -0.00007   0.00368   0.00235   0.00603  -0.39032
   D92       -2.39189   0.00002   0.00323   0.00098   0.00421  -2.38768
   D93       -0.33189  -0.00003   0.00353   0.00155   0.00508  -0.32681
   D94        1.73474  -0.00003   0.00354   0.00240   0.00593   1.74067
   D95        0.12641  -0.00002   0.00203   0.00511   0.00715   0.13356
   D96        2.02371  -0.00003   0.00189   0.00630   0.00820   2.03191
   D97       -1.91509   0.00006   0.00192   0.00521   0.00714  -1.90795
   D98       -0.01779   0.00004   0.00178   0.00641   0.00819  -0.00961
   D99        2.16815   0.00001   0.00233   0.00323   0.00554   2.17370
   D100      -2.21774  -0.00001   0.00218   0.00442   0.00659  -2.21115
   D101       0.42672   0.00000   0.00152  -0.00785  -0.00632   0.42040
   D102       2.58793   0.00002   0.00163  -0.00896  -0.00730   2.58062
   D103      -1.59978   0.00002   0.00156  -0.00785  -0.00628  -1.60607
   D104      -0.15749   0.00001   0.00174   0.01738   0.01914  -0.13835
   D105       1.83841   0.00000   0.00158   0.02375   0.02535   1.86376
   D106      -2.16841  -0.00001   0.00180   0.02437   0.02617  -2.14224
         Item               Value     Threshold  Converged?
 Maximum Force            0.000268     0.000450     YES
 RMS     Force            0.000054     0.000300     YES
 Maximum Displacement     0.171985     0.001800     NO 
 RMS     Displacement     0.034518     0.001200     NO 
 Predicted change in Energy=-2.605157D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun  7 21:32:10 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.591284   -0.258653   -1.168131
      2          6           0       -2.756791    0.780687   -0.074499
      3          6           0       -4.060190    0.649949    0.707024
      4          1           0       -4.084978    1.417348    1.472542
      5          1           0       -4.133712   -0.322884    1.183615
      6          1           0       -4.935118    0.795332    0.081778
      7          7           0       -1.572385    0.712621    0.790775
      8          1           0       -2.740951    1.739492   -0.589919
      9          1           0       -1.278994    1.644053    1.069932
     10          1           0       -1.787190    0.200950    1.636420
     11          8           0       -3.573943   -0.496716   -1.991865
     12          1           0       -4.361482    0.023982   -1.820752
     13          8           0       -1.542767   -0.860023   -1.326179
     14         29           0       -0.042739   -0.314127   -0.066190
     15         17           0       -0.095873   -2.283489    1.429563
     16          6           0        2.408543   -0.334316   -1.323452
     17          6           0        2.607372    0.840053   -0.400415
     18          6           0        2.609031    2.136725   -1.207523
     19          1           0        2.804128    2.969888   -0.541025
     20          1           0        1.649361    2.293199   -1.691786
     21          1           0        3.384957    2.113532   -1.963705
     22          7           0        1.524095    0.814248    0.589779
     23          1           0        3.573273    0.717893    0.081083
     24          1           0        1.853571    0.387972    1.454746
     25          1           0        1.215888    1.753373    0.817003
     26          8           0        3.427077   -0.614347   -2.081468
     27          1           0        3.230355   -1.353456   -2.667637
     28          8           0        1.359030   -0.960063   -1.372009
     29          8           0       -0.111440    3.228033    1.359215
     30          8           0        2.254622   -0.761951    2.955778
     31          1           0       -0.052684    3.584409    2.244995
     32          1           0        1.620989   -1.430674    2.667969
     33          1           0        3.095668   -1.204683    3.050171
     34          1           0       -0.224624    3.980503    0.779626
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517778   0.000000
     3  C    2.549401   1.525358   0.000000
     4  H    3.466014   2.136060   1.084220   0.000000
     5  H    2.813169   2.167171   1.085794   1.764727   0.000000
     6  H    2.857746   2.183974   1.085158   1.744668   1.762584
     7  N    2.412227   1.468383   2.490003   2.697141   2.790518
     8  H    2.085500   1.088675   2.146986   2.482725   3.055911
     9  H    3.217347   2.058885   2.975734   2.843771   3.468599
    10  H    2.953524   2.050235   2.496378   2.605054   2.446548
    11  O    1.304159   2.444543   2.972419   3.990854   3.229122
    12  H    1.907721   2.489385   2.621500   3.586601   3.032889
    13  O    1.219021   2.394261   3.570902   4.413852   3.646996
    14  Cu   2.777127   2.926562   4.203238   4.658905   4.277633
    15  Cl   4.132197   4.328033   4.984269   5.441599   4.495399
    16  C    5.002812   5.429898   6.850994   7.283661   7.006185
    17  C    5.368665   5.374383   6.761578   6.973434   7.021665
    18  C    5.725615   5.649304   7.096090   7.246379   7.565170
    19  H    6.318798   5.994504   7.352456   7.343338   7.870855
    20  H    4.976870   4.931276   6.407303   6.607778   6.968196
    21  H    6.478862   6.562518   8.043947   8.251811   8.507181
    22  N    4.601924   4.332248   5.587931   5.710052   5.801421
    23  H    6.365214   6.332288   7.659385   7.814999   7.854707
    24  H    5.201379   4.873218   5.966597   6.027129   6.035427
    25  H    4.741683   4.186056   5.391348   5.351805   5.750084
    26  O    6.097653   6.649381   8.089085   8.555100   8.240828
    27  H    6.110531   6.864754   8.279735   8.850566   8.373990
    28  O    4.017278   4.653356   6.023492   6.586408   6.091586
    29  O    4.969314   3.878520   4.760724   4.368115   5.368288
    30  O    6.383004   6.056119   6.850344   6.865848   6.644107
    31  H    5.732630   4.533553   5.199664   4.642437   5.748761
    32  H    5.816575   5.619271   6.360039   6.488323   6.045419
    33  H    7.143562   6.925066   7.754760   7.805488   7.518347
    34  H    5.231183   4.168959   5.080298   4.685320   5.827805
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.437657   0.000000
     8  H    2.481326   2.079982   0.000000
     9  H    3.881239   1.015664   2.213940   0.000000
    10  H    3.560849   1.011466   2.869382   1.631478   0.000000
    11  O    2.796816   3.634806   2.767663   4.384551   4.104104
    12  H    2.131586   3.882442   2.661586   4.525750   4.313969
    13  O    4.028720   2.637343   2.955538   3.475820   3.156326
    14  Cu   5.018781   2.031851   3.431034   2.579452   2.491444
    15  Cl   5.891855   3.400708   5.221027   4.117608   3.012604
    16  C    7.561755   4.627507   5.599647   4.820805   5.162512
    17  C    7.558020   4.348050   5.426736   4.232278   4.885624
    18  C    7.770188   4.848248   5.400143   4.532799   5.582294
    19  H    8.063034   5.101256   5.680156   4.585293   5.786924
    20  H    6.981726   4.363598   4.560214   4.077222   5.221527
    21  H    8.668639   5.841657   6.289193   5.583530   6.585589
    22  N    6.479186   3.104660   4.520883   2.962504   3.526500
    23  H    8.508744   5.194371   6.431434   5.037866   5.605433
    24  H    6.938103   3.504772   5.207388   3.396879   3.650086
    25  H    6.268434   2.976293   4.199547   2.510052   3.478497
    26  O    8.751750   5.916523   6.768297   6.097442   6.455693
    27  H    8.879838   6.268620   7.038447   6.579415   6.790938
    28  O    6.694117   4.008578   4.970825   4.438881   4.505252
    29  O    5.551374   2.963914   3.595721   1.988935   3.471054
    30  O    7.897935   4.637627   6.617019   4.672442   4.359373
    31  H    6.024667   3.559693   4.320560   2.578680   3.850542
    32  H    7.390942   4.279628   6.300024   4.518581   3.916884
    33  H    8.792323   5.529163   7.482282   5.583396   5.274164
    34  H    5.728967   3.534917   3.637264   2.579723   4.178604
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959492   0.000000
    13  O    2.168134   2.995200   0.000000
    14  Cu   4.026284   4.673793   2.033632   0.000000
    15  Cl   5.195739   5.838184   3.422553   2.473557   0.000000
    16  C    6.021901   6.797715   3.986130   2.754978   4.201246
    17  C    6.521374   7.158788   4.579405   2.909799   4.518060
    18  C    6.766046   7.309431   5.121720   3.786979   5.814553
    19  H    7.402843   7.852518   5.846383   4.372057   6.315948
    20  H    5.929299   6.426213   4.501796   3.507694   5.808161
    21  H    7.432394   8.024586   5.790591   4.609034   6.554711
    22  N    5.862892   6.408993   3.984937   2.039239   3.595206
    23  H    7.540232   8.188946   5.535710   3.763284   4.928420
    24  H    6.489970   7.034789   4.563567   2.530253   3.307215
    25  H    5.991254   6.407464   4.362711   2.576573   4.288613
    26  O    7.002581   7.819021   5.032909   4.023817   5.246384
    27  H    6.891237   7.762122   4.982538   4.308233   5.358713
    28  O    4.993309   5.821853   2.903883   2.021720   3.423011
    29  O    6.090355   6.200080   5.096297   3.818822   5.511993
    30  O    7.649948   8.197912   5.724067   3.822396   3.188924
    31  H    6.856080   6.911778   5.892929   4.532137   5.924443
    32  H    7.040856   7.619357   5.127203   3.389734   2.282226
    33  H    8.390892   8.991363   6.386416   4.511585   3.738466
    34  H    6.240561   6.287258   5.440828   4.380906   6.298935
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506875   0.000000
    18  C    2.481870   1.527346   0.000000
    19  H    3.418544   2.143521   1.084640   0.000000
    20  H    2.759685   2.167269   1.086260   1.765120   0.000000
    21  H    2.712059   2.161079   1.083702   1.759183   1.765931
    22  N    2.400396   1.467869   2.481195   2.750271   2.721861
    23  H    2.106290   1.086154   2.145543   2.459692   3.053865
    24  H    2.923710   2.052856   3.273612   3.398964   3.684055
    25  H    3.219071   2.062156   2.487270   2.417986   2.602563
    26  O    1.300160   2.369205   3.000229   3.950667   3.430153
    27  H    1.876394   3.215569   3.833971   4.836884   4.092666
    28  O    1.222864   2.396408   3.343600   4.268883   3.281808
    29  O    5.122241   4.023765   3.896160   3.489712   3.644578
    30  O    4.303298   3.735624   5.085372   5.143561   5.594653
    31  H    5.843617   4.648181   4.593517   4.037440   4.479111
    32  H    4.213513   3.942605   5.359292   5.573367   5.733716
    33  H    4.512013   4.040535   5.434131   5.514411   6.067383
    34  H    5.474867   4.390344   3.921464   3.455257   3.530821
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416318   0.000000
    23  H    2.482827   2.113572   0.000000
    24  H    4.124137   1.019036   2.225573   0.000000
    25  H    3.544984   1.014189   2.677884   1.636361   0.000000
    26  O    2.730745   3.577399   2.544182   3.998171   4.347020
    27  H    3.541105   4.268608   3.458835   4.682109   5.084602
    28  O    3.728468   2.650290   3.135266   3.170539   3.489269
    29  O    4.950626   3.015521   4.638053   3.454901   2.056797
    30  O    5.809249   2.935307   3.491798   1.932942   3.461241
    31  H    5.629744   3.591625   5.103626   3.804670   2.645965
    32  H    6.093061   3.060709   3.888410   2.198517   3.705178
    33  H    6.019401   3.549571   3.569298   2.573856   4.155805
    34  H    4.903113   3.622048   5.055354   4.204873   2.652654
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963626   0.000000
    28  O    2.213520   2.309820   0.000000
    29  O    6.254861   6.955082   5.211719   0.000000
    30  O    5.174001   5.738007   4.423921   4.905837   0.000000
    31  H    6.961076   7.700312   5.977281   0.956589   4.971894
    32  H    5.146406   5.573573   4.075723   5.139816   0.965151
    33  H    5.176103   5.721329   4.757250   5.726591   0.955133
    34  H    6.529427   7.229911   5.616644   0.956527   5.776951
                   31         32         33         34
    31  H    0.000000
    32  H    5.303881   0.000000
    33  H    5.787559   1.540075   0.000000
    34  H    1.527664   6.021043   6.562458   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.09D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.584048   -0.112115   -1.193905
      2          6           0       -2.752338    0.778778    0.023320
      3          6           0       -4.058445    0.550639    0.777479
      4          1           0       -4.085149    1.213686    1.634910
      5          1           0       -4.134366   -0.475136    1.125286
      6          1           0       -4.931161    0.776011    0.173209
      7          7           0       -1.570883    0.598952    0.876534
      8          1           0       -2.733982    1.795687   -0.364977
      9          1           0       -1.277651    1.486584    1.273646
     10          1           0       -1.788933   -0.016559    1.648975
     11          8           0       -3.564151   -0.241470   -2.044491
     12          1           0       -4.351823    0.254005   -1.810609
     13          8           0       -1.535510   -0.689599   -1.424328
     14         29           0       -0.039241   -0.311478   -0.099994
     15         17           0       -0.099001   -2.456148    1.130984
     16          6           0        2.416205   -0.173518   -1.341628
     17          6           0        2.612929    0.872688   -0.275127
     18          6           0        2.618360    2.262063   -0.909473
     19          1           0        2.811925    3.002741   -0.141117
     20          1           0        1.660441    2.480481   -1.372773
     21          1           0        3.396785    2.334953   -1.659907
     22          7           0        1.526334    0.721612    0.700129
     23          1           0        3.577118    0.688648    0.189846
     24          1           0        1.852568    0.187636    1.504415
     25          1           0        1.218151    1.624279    1.044794
     26          8           0        3.437029   -0.355418   -2.126005
     27          1           0        3.241649   -1.013105   -2.802651
     28          8           0        1.366340   -0.786576   -1.473303
     29          8           0       -0.109751    3.018996    1.767190
     30          8           0        2.247653   -1.145591    2.847052
     31          1           0       -0.053655    3.258897    2.691508
     32          1           0        1.614428   -1.771144    2.473924
     33          1           0        3.088011   -1.597819    2.886646
     34          1           0       -0.220375    3.839650    1.288408
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4520645      0.2638159      0.2616823
 Leave Link  202 at Mon Jun  7 21:32:10 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.8931608166 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2708
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.24D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.76%
 GePol: Cavity surface area                          =    349.814 Ang**2
 GePol: Cavity volume                                =    360.213 Ang**3
 Leave Link  301 at Mon Jun  7 21:32:10 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.31D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.74D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   446   446   446   446   446 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon Jun  7 21:32:11 2021, MaxMem=  4294967296 cpu:        16.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun  7 21:32:11 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997200   -0.074752    0.001892    0.001196 Ang=  -8.58 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97984086694    
 Leave Link  401 at Mon Jun  7 21:32:45 2021, MaxMem=  4294967296 cpu:       498.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21999792.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.88D-15 for   2697.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.20D-15 for   1250    151.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.66D-15 for   2697.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.91D-10 for   2401   2399.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    466.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.21D-15 for   2166   1035.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for     89.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.21D-16 for   2357   1145.
 E= -2900.40612626701    
 DIIS: error= 1.29D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40612626701     IErMin= 1 ErrMin= 1.29D-03
 ErrMax= 1.29D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-03 BMatP= 8.32D-03
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 GapD=    0.448 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.22D-04 MaxDP=1.03D-01              OVMax= 9.89D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.19D-04    CP:  9.99D-01
 E= -2900.40853158509     Delta-E=       -0.002405318086 Rises=F Damp=F
 DIIS: error= 1.62D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40853158509     IErMin= 2 ErrMin= 1.62D-04
 ErrMax= 1.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 8.32D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03
 Coeff-Com: -0.952D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.951D-01 0.110D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.90D-04 MaxDP=2.95D-02 DE=-2.41D-03 OVMax= 2.47D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.41D-04    CP:  1.00D+00  1.03D+00
 E= -2900.40862219621     Delta-E=       -0.000090611116 Rises=F Damp=F
 DIIS: error= 8.09D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40862219621     IErMin= 3 ErrMin= 8.09D-05
 ErrMax= 8.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-05 BMatP= 1.78D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.394D-01 0.332D+00 0.708D+00
 Coeff:     -0.394D-01 0.332D+00 0.708D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=2.27D-02 DE=-9.06D-05 OVMax= 9.67D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.33D-05    CP:  9.99D-01  1.03D+00  7.68D-01
 E= -2900.40862876198     Delta-E=       -0.000006565769 Rises=F Damp=F
 DIIS: error= 5.48D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40862876198     IErMin= 4 ErrMin= 5.48D-05
 ErrMax= 5.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 4.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-03-0.714D-01 0.385D+00 0.686D+00
 Coeff:      0.229D-03-0.714D-01 0.385D+00 0.686D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.31D-05 MaxDP=8.97D-03 DE=-6.57D-06 OVMax= 4.66D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.33D-05    CP:  1.00D+00  1.02D+00  9.08D-01  8.09D-01
 E= -2900.40863190722     Delta-E=       -0.000003145245 Rises=F Damp=F
 DIIS: error= 1.00D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40863190722     IErMin= 5 ErrMin= 1.00D-05
 ErrMax= 1.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-07 BMatP= 1.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-02-0.471D-01 0.141D+00 0.304D+00 0.600D+00
 Coeff:      0.180D-02-0.471D-01 0.141D+00 0.304D+00 0.600D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=3.26D-03 DE=-3.15D-06 OVMax= 1.17D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.03D-06    CP:  1.00D+00  1.02D+00  9.04D-01  8.82D-01  6.94D-01
 E= -2900.40863211254     Delta-E=       -0.000000205318 Rises=F Damp=F
 DIIS: error= 7.08D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40863211254     IErMin= 6 ErrMin= 7.08D-06
 ErrMax= 7.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 7.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.673D-03-0.415D-02-0.236D-01-0.228D-01 0.228D+00 0.822D+00
 Coeff:      0.673D-03-0.415D-02-0.236D-01-0.228D-01 0.228D+00 0.822D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.48D-06 MaxDP=1.23D-03 DE=-2.05D-07 OVMax= 1.23D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.85D-06    CP:  1.00D+00  1.02D+00  9.09D-01  8.77D-01  8.68D-01
                    CP:  9.89D-01
 E= -2900.40863222278     Delta-E=       -0.000000110240 Rises=F Damp=F
 DIIS: error= 5.76D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40863222278     IErMin= 7 ErrMin= 5.76D-06
 ErrMax= 5.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 1.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-03 0.882D-02-0.406D-01-0.768D-01-0.418D-01 0.349D+00
 Coeff-Com:  0.801D+00
 Coeff:     -0.118D-03 0.882D-02-0.406D-01-0.768D-01-0.418D-01 0.349D+00
 Coeff:      0.801D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.06D-06 MaxDP=6.33D-04 DE=-1.10D-07 OVMax= 1.24D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.61D-06    CP:  1.00D+00  1.02D+00  9.06D-01  9.03D-01  8.84D-01
                    CP:  1.32D+00  1.18D+00
 E= -2900.40863229570     Delta-E=       -0.000000072922 Rises=F Damp=F
 DIIS: error= 5.55D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40863229570     IErMin= 8 ErrMin= 5.55D-06
 ErrMax= 5.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 6.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-03 0.487D-02-0.825D-02-0.228D-01-0.887D-01-0.114D+00
 Coeff-Com:  0.316D+00 0.913D+00
 Coeff:     -0.258D-03 0.487D-02-0.825D-02-0.228D-01-0.887D-01-0.114D+00
 Coeff:      0.316D+00 0.913D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.54D-06 MaxDP=2.17D-04 DE=-7.29D-08 OVMax= 1.35D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  1.00D+00  1.02D+00  9.10D-01  9.01D-01  9.00D-01
                    CP:  1.47D+00  1.71D+00  1.67D+00
 E= -2900.40863236122     Delta-E=       -0.000000065518 Rises=F Damp=F
 DIIS: error= 4.98D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40863236122     IErMin= 9 ErrMin= 4.98D-06
 ErrMax= 4.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 3.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-03-0.877D-02 0.378D-01 0.727D-01 0.477D-01-0.294D+00
 Coeff-Com: -0.798D+00-0.159D+00 0.210D+01
 Coeff:      0.150D-03-0.877D-02 0.378D-01 0.727D-01 0.477D-01-0.294D+00
 Coeff:     -0.798D+00-0.159D+00 0.210D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.81D-06 MaxDP=5.41D-04 DE=-6.55D-08 OVMax= 3.28D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.53D-06    CP:  1.00D+00  1.02D+00  9.18D-01  8.99D-01  8.81D-01
                    CP:  1.84D+00  2.83D+00  3.00D+00  2.88D+00
 E= -2900.40863248297     Delta-E=       -0.000000121753 Rises=F Damp=F
 DIIS: error= 3.40D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40863248297     IErMin=10 ErrMin= 3.40D-06
 ErrMax= 3.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 2.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-03-0.103D-01 0.295D-01 0.645D-01 0.124D+00-0.265D-01
 Coeff-Com: -0.788D+00-0.110D+01 0.118D+01 0.153D+01
 Coeff:      0.366D-03-0.103D-01 0.295D-01 0.645D-01 0.124D+00-0.265D-01
 Coeff:     -0.788D+00-0.110D+01 0.118D+01 0.153D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.09D-06 MaxDP=7.52D-04 DE=-1.22D-07 OVMax= 4.58D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.60D-06    CP:  1.00D+00  1.02D+00  9.31D-01  8.97D-01  8.65D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40863257504     Delta-E=       -0.000000092070 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40863257504     IErMin=11 ErrMin= 1.30D-06
 ErrMax= 1.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 1.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-04 0.106D-02-0.795D-02-0.139D-01 0.919D-02 0.108D+00
 Coeff-Com:  0.136D+00-0.179D+00-0.556D+00 0.330D+00 0.117D+01
 Coeff:      0.257D-04 0.106D-02-0.795D-02-0.139D-01 0.919D-02 0.108D+00
 Coeff:      0.136D+00-0.179D+00-0.556D+00 0.330D+00 0.117D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.68D-06 MaxDP=3.47D-04 DE=-9.21D-08 OVMax= 2.11D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.50D-06    CP:  1.00D+00  1.02D+00  9.37D-01  8.99D-01  8.63D-01
                    CP:  2.57D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00
 E= -2900.40863258756     Delta-E=       -0.000000012512 Rises=F Damp=F
 DIIS: error= 4.40D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40863258756     IErMin=12 ErrMin= 4.40D-07
 ErrMax= 4.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 2.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-04 0.135D-02-0.584D-02-0.113D-01-0.713D-02 0.463D-01
 Coeff-Com:  0.122D+00 0.206D-01-0.327D+00 0.461D-02 0.482D+00 0.674D+00
 Coeff:     -0.218D-04 0.135D-02-0.584D-02-0.113D-01-0.713D-02 0.463D-01
 Coeff:      0.122D+00 0.206D-01-0.327D+00 0.461D-02 0.482D+00 0.674D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.18D-07 MaxDP=4.15D-05 DE=-1.25D-08 OVMax= 2.44D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.40D-07    CP:  1.00D+00  1.02D+00  9.37D-01  9.00D-01  8.67D-01
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.10D+00
 E= -2900.40863258798     Delta-E=       -0.000000000424 Rises=F Damp=F
 DIIS: error= 4.09D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40863258798     IErMin=13 ErrMin= 4.09D-07
 ErrMax= 4.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 4.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.974D-05 0.123D-03 0.111D-03-0.104D-03-0.347D-02-0.949D-02
 Coeff-Com:  0.366D-02 0.359D-01 0.286D-01-0.602D-01-0.100D+00 0.147D+00
 Coeff-Com:  0.959D+00
 Coeff:     -0.974D-05 0.123D-03 0.111D-03-0.104D-03-0.347D-02-0.949D-02
 Coeff:      0.366D-02 0.359D-01 0.286D-01-0.602D-01-0.100D+00 0.147D+00
 Coeff:      0.959D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.17D-07 MaxDP=2.23D-05 DE=-4.24D-10 OVMax= 1.19D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.00D-08    CP:  1.00D+00  1.02D+00  9.37D-01  9.00D-01  8.71D-01
                    CP:  2.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.14D+00  1.55D+00
 E= -2900.40863258830     Delta-E=       -0.000000000317 Rises=F Damp=F
 DIIS: error= 3.66D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40863258830     IErMin=14 ErrMin= 3.66D-07
 ErrMax= 3.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-04-0.698D-03 0.312D-02 0.595D-02 0.324D-02-0.256D-01
 Coeff-Com: -0.628D-01-0.859D-02 0.179D+00-0.129D-01-0.269D+00-0.329D+00
 Coeff-Com:  0.131D+00 0.139D+01
 Coeff:      0.102D-04-0.698D-03 0.312D-02 0.595D-02 0.324D-02-0.256D-01
 Coeff:     -0.628D-01-0.859D-02 0.179D+00-0.129D-01-0.269D+00-0.329D+00
 Coeff:      0.131D+00 0.139D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.89D-07 MaxDP=3.25D-05 DE=-3.17D-10 OVMax= 1.54D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.65D-08    CP:  1.00D+00  1.02D+00  9.37D-01  9.01D-01  8.77D-01
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00  1.20D+00  2.23D+00  2.25D+00
 E= -2900.40863258880     Delta-E=       -0.000000000507 Rises=F Damp=F
 DIIS: error= 3.08D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40863258880     IErMin=15 ErrMin= 3.08D-07
 ErrMax= 3.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-11 BMatP= 1.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-04-0.610D-03 0.187D-02 0.395D-02 0.655D-02-0.361D-02
 Coeff-Com: -0.437D-01-0.563D-01 0.816D-01 0.678D-01-0.432D-01-0.392D+00
 Coeff-Com: -0.115D+01 0.883D+00 0.165D+01
 Coeff:      0.192D-04-0.610D-03 0.187D-02 0.395D-02 0.655D-02-0.361D-02
 Coeff:     -0.437D-01-0.563D-01 0.816D-01 0.678D-01-0.432D-01-0.392D+00
 Coeff:     -0.115D+01 0.883D+00 0.165D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.67D-07 MaxDP=6.97D-05 DE=-5.07D-10 OVMax= 2.88D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.80D-07    CP:  1.00D+00  1.02D+00  9.37D-01  9.04D-01  8.90D-01
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  1.31D+00  3.00D+00  3.00D+00  2.61D+00
 E= -2900.40863258926     Delta-E=       -0.000000000456 Rises=F Damp=F
 DIIS: error= 1.79D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40863258926     IErMin=16 ErrMin= 1.79D-07
 ErrMax= 1.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-11 BMatP= 9.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-05 0.410D-03-0.210D-02-0.383D-02-0.882D-03 0.211D-01
 Coeff-Com:  0.405D-01-0.135D-01-0.126D+00 0.327D-01 0.219D+00 0.158D+00
 Coeff-Com: -0.505D+00-0.942D+00 0.565D+00 0.156D+01
 Coeff:     -0.244D-05 0.410D-03-0.210D-02-0.383D-02-0.882D-03 0.211D-01
 Coeff:      0.405D-01-0.135D-01-0.126D+00 0.327D-01 0.219D+00 0.158D+00
 Coeff:     -0.505D+00-0.942D+00 0.565D+00 0.156D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.87D-07 MaxDP=6.96D-05 DE=-4.56D-10 OVMax= 3.09D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.55D-07    CP:  1.00D+00  1.02D+00  9.36D-01  9.06D-01  9.02D-01
                    CP:  2.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  1.42D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.59D+00
 E= -2900.40863258965     Delta-E=       -0.000000000391 Rises=F Damp=F
 DIIS: error= 4.74D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40863258965     IErMin=17 ErrMin= 4.74D-08
 ErrMax= 4.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-12 BMatP= 3.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.491D-05 0.272D-03-0.113D-02-0.214D-02-0.178D-02 0.812D-02
 Coeff-Com:  0.229D-01 0.725D-02-0.605D-01-0.259D-02 0.852D-01 0.134D+00
 Coeff-Com:  0.563D-01-0.503D+00-0.136D+00 0.539D+00 0.854D+00
 Coeff:     -0.491D-05 0.272D-03-0.113D-02-0.214D-02-0.178D-02 0.812D-02
 Coeff:      0.229D-01 0.725D-02-0.605D-01-0.259D-02 0.852D-01 0.134D+00
 Coeff:      0.563D-01-0.503D+00-0.136D+00 0.539D+00 0.854D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.09D-05 DE=-3.91D-10 OVMax= 6.56D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.21D-08    CP:  1.00D+00  1.02D+00  9.36D-01  9.06D-01  9.04D-01
                    CP:  2.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  1.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.91D+00  1.18D+00
 E= -2900.40863258965     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.61D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2900.40863258965     IErMin=18 ErrMin= 1.61D-08
 ErrMax= 1.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 5.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-06-0.750D-04 0.394D-03 0.724D-03 0.108D-03-0.431D-02
 Coeff-Com: -0.730D-02 0.329D-02 0.243D-01-0.776D-02-0.431D-01-0.287D-01
 Coeff-Com:  0.115D+00 0.187D+00-0.133D+00-0.328D+00 0.438D-01 0.118D+01
 Coeff:      0.267D-06-0.750D-04 0.394D-03 0.724D-03 0.108D-03-0.431D-02
 Coeff:     -0.730D-02 0.329D-02 0.243D-01-0.776D-02-0.431D-01-0.287D-01
 Coeff:      0.115D+00 0.187D+00-0.133D+00-0.328D+00 0.438D-01 0.118D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.67D-08 MaxDP=4.60D-06 DE= 1.82D-12 OVMax= 1.97D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.68D-09    CP:  1.00D+00  1.02D+00  9.36D-01  9.06D-01  9.05D-01
                    CP:  2.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  1.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00  1.23D+00  1.47D+00
 E= -2900.40863258971     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40863258971     IErMin=19 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-13 BMatP= 1.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.727D-06-0.583D-04 0.268D-03 0.495D-03 0.283D-03-0.235D-02
 Coeff-Com: -0.515D-02-0.117D-03 0.153D-01-0.192D-02-0.240D-01-0.262D-01
 Coeff-Com:  0.259D-01 0.124D+00-0.222D-01-0.170D+00-0.987D-01 0.359D+00
 Coeff-Com:  0.825D+00
 Coeff:      0.727D-06-0.583D-04 0.268D-03 0.495D-03 0.283D-03-0.235D-02
 Coeff:     -0.515D-02-0.117D-03 0.153D-01-0.192D-02-0.240D-01-0.262D-01
 Coeff:      0.259D-01 0.124D+00-0.222D-01-0.170D+00-0.987D-01 0.359D+00
 Coeff:      0.825D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.77D-09 MaxDP=1.28D-06 DE=-6.46D-11 OVMax= 5.77D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.38D-09    CP:  1.00D+00  1.02D+00  9.36D-01  9.06D-01  9.05D-01
                    CP:  2.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  1.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00  1.24D+00  1.52D+00  1.24D+00
 E= -2900.40863258956     Delta-E=        0.000000000157 Rises=F Damp=F
 DIIS: error= 1.26D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40863258971     IErMin=20 ErrMin= 1.26D-08
 ErrMax= 1.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-13 BMatP= 3.85D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.450D-07 0.193D-04-0.109D-03-0.201D-03 0.734D-05 0.136D-02
 Coeff-Com:  0.190D-02-0.135D-02-0.711D-02 0.296D-02 0.131D-01 0.683D-02
 Coeff-Com: -0.442D-01-0.522D-01 0.506D-01 0.104D+00-0.363D-01-0.427D+00
 Coeff-Com:  0.145D+00 0.124D+01
 Coeff:      0.450D-07 0.193D-04-0.109D-03-0.201D-03 0.734D-05 0.136D-02
 Coeff:      0.190D-02-0.135D-02-0.711D-02 0.296D-02 0.131D-01 0.683D-02
 Coeff:     -0.442D-01-0.522D-01 0.506D-01 0.104D+00-0.363D-01-0.427D+00
 Coeff:      0.145D+00 0.124D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.51D-09 MaxDP=1.37D-06 DE= 1.57D-10 OVMax= 6.28D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40863258972     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40863258972     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 2.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-04-0.122D-03-0.219D-03-0.130D-03 0.105D-02 0.227D-02
 Coeff-Com:  0.234D-03-0.693D-02 0.708D-03 0.108D-01 0.130D-01-0.595D-02
 Coeff-Com: -0.585D-01 0.140D-02 0.756D-01 0.652D-01-0.119D+00-0.522D+00
 Coeff-Com: -0.309D+00 0.185D+01
 Coeff:      0.246D-04-0.122D-03-0.219D-03-0.130D-03 0.105D-02 0.227D-02
 Coeff:      0.234D-03-0.693D-02 0.708D-03 0.108D-01 0.130D-01-0.595D-02
 Coeff:     -0.585D-01 0.140D-02 0.756D-01 0.652D-01-0.119D+00-0.522D+00
 Coeff:     -0.309D+00 0.185D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.82D-08 MaxDP=3.37D-06 DE=-1.66D-10 OVMax= 8.79D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  1.00D+00
 E= -2900.40863258963     Delta-E=        0.000000000093 Rises=F Damp=F
 DIIS: error= 7.84D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40863258972     IErMin=20 ErrMin= 7.84D-09
 ErrMax= 7.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-14 BMatP= 1.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-04 0.249D-04-0.928D-04-0.538D-03-0.103D-03 0.131D-02
 Coeff-Com:  0.199D-02-0.223D-02-0.521D-02 0.357D-03 0.319D-01 0.198D-01
 Coeff-Com: -0.390D-01-0.571D-01 0.448D-01 0.306D+00-0.171D+00-0.108D+01
 Coeff-Com:  0.101D+00 0.185D+01
 Coeff:      0.133D-04 0.249D-04-0.928D-04-0.538D-03-0.103D-03 0.131D-02
 Coeff:      0.199D-02-0.223D-02-0.521D-02 0.357D-03 0.319D-01 0.198D-01
 Coeff:     -0.390D-01-0.571D-01 0.448D-01 0.306D+00-0.171D+00-0.108D+01
 Coeff:      0.101D+00 0.185D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=1.38D-06 DE= 9.28D-11 OVMax= 1.14D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.24D-08    CP:  1.00D+00  9.57D-01
 E= -2900.40863258972     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 3.43D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40863258972     IErMin=20 ErrMin= 3.43D-09
 ErrMax= 3.43D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-14 BMatP= 7.26D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.77D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.96D-15
 Inversion failed.  Reducing to 18 matrices.
 Coeff-Com: -0.479D-04-0.245D-04 0.690D-04 0.457D-03-0.283D-03-0.114D-02
 Coeff-Com: -0.109D-02 0.439D-02 0.117D-01-0.560D-02-0.226D-01-0.710D-02
 Coeff-Com:  0.890D-01 0.132D+00-0.173D+00-0.677D+00 0.598D+00 0.105D+01
 Coeff:     -0.479D-04-0.245D-04 0.690D-04 0.457D-03-0.283D-03-0.114D-02
 Coeff:     -0.109D-02 0.439D-02 0.117D-01-0.560D-02-0.226D-01-0.710D-02
 Coeff:      0.890D-01 0.132D+00-0.173D+00-0.677D+00 0.598D+00 0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.84D-08 MaxDP=3.93D-06 DE=-9.00D-11 OVMax= 5.17D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.23D-09    CP:  1.00D+00  2.83D-01  1.93D+00
 E= -2900.40863258979     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 1.05D-09 at cycle  24 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40863258979     IErMin=19 ErrMin= 1.05D-09
 ErrMax= 1.05D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 1.97D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.47D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.97D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.12D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.12D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.455D-04-0.332D-04-0.598D-03-0.258D-02 0.185D-02 0.354D-02
 Coeff-Com:  0.136D-03-0.106D-01-0.209D-01 0.781D-01 0.147D+00-0.222D+00
 Coeff-Com: -0.219D+00 0.324D+00 0.921D+00
 Coeff:      0.455D-04-0.332D-04-0.598D-03-0.258D-02 0.185D-02 0.354D-02
 Coeff:      0.136D-03-0.106D-01-0.209D-01 0.781D-01 0.147D+00-0.222D+00
 Coeff:     -0.219D+00 0.324D+00 0.921D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.50D-09 MaxDP=1.47D-06 DE=-7.19D-11 OVMax= 1.56D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.46D-10    CP:  1.00D+00  6.49D-02  2.22D+00  1.60D+00
 E= -2900.40863258964     Delta-E=        0.000000000156 Rises=F Damp=F
 DIIS: error= 4.34D-10 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2900.40863258979     IErMin=16 ErrMin= 4.34D-10
 ErrMax= 4.34D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-16 BMatP= 3.85D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.97D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.381D-04-0.157D-03-0.124D-02-0.445D-03 0.181D-02 0.243D-02
 Coeff-Com: -0.337D-02-0.198D-01 0.734D-02 0.727D-01 0.378D-01-0.156D+00
 Coeff-Com: -0.800D-01 0.222D+00 0.917D+00
 Coeff:      0.381D-04-0.157D-03-0.124D-02-0.445D-03 0.181D-02 0.243D-02
 Coeff:     -0.337D-02-0.198D-01 0.734D-02 0.727D-01 0.378D-01-0.156D+00
 Coeff:     -0.800D-01 0.222D+00 0.917D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.68D-10 MaxDP=1.71D-07 DE= 1.56D-10 OVMax= 2.91D-08

 Error on total polarization charges =  0.01495
 SCF Done:  E(UBHandHLYP) =  -2900.40863259     A.U. after   25 cycles
            NFock= 25  Conv=0.97D-09     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890798643172D+03 PE=-1.074479747105D+04 EE= 3.014697034467D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon Jun  7 21:38:27 2021, MaxMem=  4294967296 cpu:      5400.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.14545852D+03


 **** Warning!!: The largest beta MO coefficient is  0.14544417D+03

 Leave Link  801 at Mon Jun  7 21:38:27 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon Jun  7 21:38:30 2021, MaxMem=  4294967296 cpu:        41.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun  7 21:38:30 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun  7 21:45:49 2021, MaxMem=  4294967296 cpu:      6923.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.82D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.41D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 7.14D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.04D-03 3.94D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.22D-05 4.87D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.77D-07 4.06D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.18D-09 2.57D-06.
     33 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.61D-11 1.91D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.23D-13 1.63D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 6.83D-15 5.10D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 3.82D-15 5.12D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   750 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jun  7 22:18:57 2021, MaxMem=  4294967296 cpu:     31479.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Mon Jun  7 22:19:25 2021, MaxMem=  4294967296 cpu:       408.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jun  7 22:19:25 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jun  7 22:24:46 2021, MaxMem=  4294967296 cpu:      5115.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.16959239D-01 6.28677126D+00-3.08584339D-01
 Polarizability= 1.96081262D+02 2.74741212D-01 1.67068883D+02
                -2.11930972D+00 2.58646624D+00 1.64151942D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000062292    0.000176872   -0.000118635
      2        6          -0.000141521   -0.000039855   -0.000145380
      3        6           0.000033672   -0.000251815   -0.000080642
      4        1          -0.000047657   -0.000045225    0.000017189
      5        1          -0.000013530    0.000021929    0.000056085
      6        1           0.000026364    0.000059311   -0.000313382
      7        7           0.000184996   -0.000078106    0.000238702
      8        1           0.000127832    0.000019182   -0.000035629
      9        1           0.000049273    0.000016681    0.000040925
     10        1          -0.000053362    0.000138478   -0.000027266
     11        8           0.000016894   -0.000000025    0.000103896
     12        1           0.000049956    0.000002184    0.000426939
     13        8          -0.000075964    0.000317253   -0.000102038
     14       29           0.000147974   -0.000572803    0.000484978
     15       17           0.000013687   -0.000039116    0.000038184
     16        6          -0.000038707    0.000117596   -0.000113070
     17        6          -0.000128447    0.000042787   -0.000135129
     18        6           0.000030784    0.000024399   -0.000022012
     19        1           0.000000186    0.000024232   -0.000048045
     20        1          -0.000065916    0.000013945   -0.000188859
     21        1           0.000007830   -0.000009343    0.000007709
     22        7          -0.000060184    0.000154423   -0.000015090
     23        1          -0.000043822    0.000010665    0.000055973
     24        1           0.000041736    0.000037332   -0.000142390
     25        1          -0.000023172   -0.000054621   -0.000030153
     26        8           0.000004816   -0.000027049    0.000131257
     27        1          -0.000067921    0.000009051   -0.000031931
     28        8           0.000154305    0.000029134   -0.000109773
     29        8          -0.000031621    0.000005157    0.000028889
     30        8          -0.000124453   -0.000069690    0.000017388
     31        1           0.000004070   -0.000040161   -0.000075082
     32        1           0.000051481   -0.000022095    0.000047312
     33        1          -0.000030606    0.000037131   -0.000001803
     34        1           0.000063318   -0.000007837    0.000040883
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000572803 RMS     0.000124921
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jun  7 22:24:46 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000667336 RMS     0.000139417
 Search for a local minimum.
 Step number   7 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13942D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.92888.
 Iteration  1 RMS(Cart)=  0.03199466 RMS(Int)=  0.00032455
 Iteration  2 RMS(Cart)=  0.00063751 RMS(Int)=  0.00000294
 Iteration  3 RMS(Cart)=  0.00000019 RMS(Int)=  0.00000294
 ITry= 1 IFail=0 DXMaxC= 1.60D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86819  -0.00052  -0.00039   0.00000  -0.00039   2.86780
    R2        2.46450  -0.00038  -0.00055   0.00000  -0.00055   2.46395
    R3        2.30362  -0.00012   0.00004   0.00000   0.00004   2.30365
    R4        2.88251  -0.00016  -0.00130   0.00000  -0.00130   2.88121
    R5        2.77484   0.00015  -0.00045   0.00000  -0.00045   2.77439
    R6        2.05730   0.00004   0.00027   0.00000   0.00027   2.05757
    R7        2.04888  -0.00002   0.00000   0.00000   0.00000   2.04888
    R8        2.05185  -0.00001   0.00022   0.00000   0.00022   2.05207
    R9        2.05065   0.00018   0.00074   0.00000   0.00074   2.05139
   R10        1.91933   0.00001   0.00007   0.00000   0.00007   1.91940
   R11        1.91139  -0.00009   0.00015   0.00000   0.00015   1.91155
   R12        3.83964   0.00004   0.00175   0.00000   0.00176   3.84140
   R13        3.75854  -0.00003  -0.00041   0.00000  -0.00042   3.75813
   R14        1.81318   0.00003   0.00005   0.00000   0.00005   1.81323
   R15        3.84301   0.00004  -0.00003   0.00000  -0.00003   3.84297
   R16        4.67435   0.00005  -0.00246   0.00000  -0.00246   4.67188
   R17        3.85360  -0.00018  -0.00064   0.00000  -0.00063   3.85297
   R18        3.82050   0.00008   0.00220   0.00000   0.00220   3.82269
   R19        2.84758  -0.00006  -0.00001   0.00000  -0.00001   2.84757
   R20        2.45695  -0.00010   0.00008   0.00000   0.00008   2.45702
   R21        2.31088  -0.00009  -0.00010   0.00000  -0.00010   2.31078
   R22        2.88627   0.00015  -0.00004   0.00000  -0.00004   2.88623
   R23        2.77387   0.00006   0.00004   0.00000   0.00004   2.77391
   R24        2.05253  -0.00001   0.00002   0.00000   0.00002   2.05256
   R25        2.04967  -0.00001   0.00001   0.00000   0.00001   2.04968
   R26        2.05273   0.00014   0.00000   0.00000   0.00000   2.05273
   R27        2.04790   0.00000   0.00001   0.00000   0.00001   2.04791
   R28        1.92570  -0.00006   0.00002   0.00000   0.00002   1.92572
   R29        1.91654  -0.00010   0.00000   0.00000   0.00000   1.91654
   R30        3.65273   0.00007   0.00062   0.00000   0.00062   3.65335
   R31        3.88678  -0.00006  -0.00082   0.00000  -0.00082   3.88596
   R32        1.82099   0.00002  -0.00001   0.00000  -0.00001   1.82098
   R33        1.80769  -0.00008   0.00000   0.00000   0.00000   1.80769
   R34        1.80757  -0.00004  -0.00001   0.00000  -0.00001   1.80757
   R35        1.82387  -0.00002   0.00000   0.00000   0.00000   1.82387
   R36        1.80494  -0.00005   0.00001   0.00000   0.00001   1.80495
    A1        2.09203  -0.00067   0.00077   0.00000   0.00076   2.09279
    A2        2.12355   0.00020  -0.00170   0.00000  -0.00168   2.12186
    A3        2.06707   0.00047   0.00085   0.00000   0.00084   2.06791
    A4        1.98631  -0.00044   0.00278   0.00000   0.00277   1.98909
    A5        1.88063   0.00009  -0.00159   0.00000  -0.00158   1.87905
    A6        1.83420   0.00004  -0.00370   0.00000  -0.00370   1.83050
    A7        1.96421   0.00041   0.00618   0.00000   0.00617   1.97039
    A8        1.90761   0.00002  -0.00144   0.00000  -0.00143   1.90618
    A9        1.88396  -0.00014  -0.00325   0.00000  -0.00325   1.88071
   A10        1.89718   0.00014   0.00085   0.00000   0.00085   1.89803
   A11        1.93857   0.00013   0.00340   0.00000   0.00340   1.94197
   A12        1.96303  -0.00045  -0.00426   0.00000  -0.00426   1.95878
   A13        1.89937  -0.00008  -0.00066   0.00000  -0.00066   1.89871
   A14        1.86874   0.00011  -0.00246   0.00000  -0.00246   1.86628
   A15        1.89478   0.00014   0.00296   0.00000   0.00296   1.89774
   A16        1.93099  -0.00003  -0.00073   0.00000  -0.00074   1.93025
   A17        1.92284   0.00010   0.00149   0.00000   0.00148   1.92432
   A18        1.96290  -0.00018  -0.00480   0.00000  -0.00478   1.95812
   A19        1.87075  -0.00001  -0.00030   0.00000  -0.00030   1.87044
   A20        1.94107   0.00011   0.00110   0.00000   0.00110   1.94217
   A21        1.83058   0.00003   0.00369   0.00000   0.00369   1.83427
   A22        2.79312  -0.00010   0.00081   0.00000   0.00082   2.79394
   A23        1.98968  -0.00063  -0.00211   0.00000  -0.00211   1.98757
   A24        2.00610  -0.00013  -0.00058   0.00000  -0.00057   2.00554
   A25        1.41179   0.00003  -0.00044   0.00000  -0.00044   1.41136
   A26        1.70229   0.00007   0.00332   0.00000   0.00332   1.70560
   A27        1.73468  -0.00007   0.00140   0.00000   0.00140   1.73608
   A28        2.84333  -0.00014  -0.00705   0.00000  -0.00705   2.83628
   A29        1.71640   0.00011  -0.00376   0.00000  -0.00377   1.71264
   A30        2.72524  -0.00023   0.00416   0.00000   0.00416   2.72941
   A31        1.59628  -0.00012  -0.00181   0.00000  -0.00181   1.59447
   A32        1.83644   0.00012  -0.00075   0.00000  -0.00075   1.83569
   A33        1.72247   0.00007   0.00332   0.00000   0.00332   1.72579
   A34        1.42207   0.00004  -0.00067   0.00000  -0.00067   1.42140
   A35        2.00602   0.00002  -0.00001   0.00000  -0.00001   2.00601
   A36        2.13691   0.00003  -0.00012   0.00000  -0.00012   2.13679
   A37        2.14002  -0.00005   0.00014   0.00000   0.00014   2.14016
   A38        1.91568  -0.00016  -0.00001   0.00000  -0.00001   1.91567
   A39        1.87773   0.00001  -0.00028   0.00000  -0.00028   1.87745
   A40        1.87678   0.00004   0.00008   0.00000   0.00008   1.87686
   A41        1.95217   0.00022   0.00035   0.00000   0.00035   1.95252
   A42        1.90581   0.00001  -0.00009   0.00000  -0.00009   1.90572
   A43        1.93399  -0.00013  -0.00006   0.00000  -0.00006   1.93394
   A44        1.90457   0.00007   0.00009   0.00000   0.00009   1.90466
   A45        1.93576   0.00009   0.00026   0.00000   0.00026   1.93602
   A46        1.92980  -0.00008  -0.00028   0.00000  -0.00028   1.92952
   A47        1.89885  -0.00002   0.00013   0.00000   0.00013   1.89899
   A48        1.89276  -0.00002  -0.00008   0.00000  -0.00008   1.89268
   A49        1.90135  -0.00005  -0.00012   0.00000  -0.00012   1.90122
   A50        1.93881  -0.00002  -0.00005   0.00000  -0.00005   1.93876
   A51        1.86502  -0.00010  -0.00028   0.00000  -0.00028   1.86474
   A52        1.92938   0.00009   0.00113   0.00000   0.00114   1.93052
   A53        1.91913   0.00013  -0.00068   0.00000  -0.00068   1.91846
   A54        1.93813  -0.00003   0.00024   0.00000   0.00024   1.93837
   A55        1.87071  -0.00007  -0.00041   0.00000  -0.00041   1.87030
   A56        2.73654   0.00005   0.00083   0.00000   0.00083   2.73737
   A57        1.93898  -0.00009  -0.00002   0.00000  -0.00002   1.93896
   A58        1.98879  -0.00006  -0.00042   0.00000  -0.00041   1.98838
   A59        1.33820  -0.00002   0.00052   0.00000   0.00052   1.33872
   A60        2.05718   0.00001  -0.00537   0.00000  -0.00537   2.05181
   A61        2.05885   0.00004   0.00550   0.00000   0.00551   2.06436
   A62        2.06187   0.00003  -0.00410   0.00000  -0.00410   2.05777
   A63        2.07218  -0.00005   0.00353   0.00000   0.00353   2.07572
   A64        1.84967  -0.00001  -0.00004   0.00000  -0.00004   1.84963
   A65        1.61522   0.00010  -0.00137   0.00000  -0.00136   1.61386
   A66        2.13554   0.00001  -0.00195   0.00000  -0.00195   2.13359
   A67        1.86126  -0.00003  -0.00003   0.00000  -0.00003   1.86123
   A68        2.99830  -0.00041   0.00338   0.00000   0.00338   3.00168
   A69        2.96444   0.00014  -0.00116   0.00000  -0.00116   2.96328
    D1        0.82757  -0.00038  -0.04853   0.00000  -0.04853   0.77904
    D2        3.01857  -0.00009  -0.03972   0.00000  -0.03972   2.97885
    D3       -1.25888  -0.00018  -0.04588   0.00000  -0.04587  -1.30475
    D4       -2.35001  -0.00034  -0.05091   0.00000  -0.05091  -2.40091
    D5       -0.15901  -0.00004  -0.04209   0.00000  -0.04209  -0.20111
    D6        1.84673  -0.00014  -0.04825   0.00000  -0.04825   1.79848
    D7       -0.01339  -0.00017  -0.02075   0.00000  -0.02075  -0.03414
    D8       -3.12015  -0.00021  -0.01839   0.00000  -0.01840  -3.13855
    D9       -0.03587   0.00004   0.02653   0.00000   0.02653  -0.00934
   D10        3.07023   0.00006   0.02419   0.00000   0.02419   3.09442
   D11        3.12537   0.00015  -0.01299   0.00000  -0.01299   3.11238
   D12        1.03614   0.00008  -0.01480   0.00000  -0.01479   1.02135
   D13       -1.09159   0.00011  -0.01807   0.00000  -0.01807  -1.10966
   D14        0.97944   0.00005  -0.01800   0.00000  -0.01800   0.96144
   D15       -1.10979  -0.00003  -0.01980   0.00000  -0.01981  -1.12959
   D16        3.04567   0.00001  -0.02307   0.00000  -0.02308   3.02259
   D17       -1.11351  -0.00006  -0.01689   0.00000  -0.01689  -1.13040
   D18        3.08045  -0.00014  -0.01870   0.00000  -0.01870   3.06175
   D19        0.95272  -0.00010  -0.02197   0.00000  -0.02197   0.93075
   D20        2.45103  -0.00002   0.03245   0.00000   0.03246   2.48349
   D21       -1.76672   0.00001   0.03255   0.00000   0.03255  -1.73417
   D22        0.26863  -0.00001   0.03514   0.00000   0.03514   0.30377
   D23       -1.62810  -0.00023   0.03921   0.00000   0.03922  -1.58888
   D24        0.43733  -0.00020   0.03931   0.00000   0.03931   0.47665
   D25        2.47269  -0.00022   0.04190   0.00000   0.04190   2.51459
   D26        0.47848  -0.00004   0.03906   0.00000   0.03906   0.51755
   D27        2.54392  -0.00002   0.03916   0.00000   0.03916   2.58308
   D28       -1.70392  -0.00003   0.04175   0.00000   0.04175  -1.66216
   D29       -2.21153   0.00017  -0.00396   0.00000  -0.00397  -2.21549
   D30        1.97477   0.00007  -0.00516   0.00000  -0.00516   1.96961
   D31       -0.01682   0.00000  -0.00994   0.00000  -0.00994  -0.02675
   D32       -0.23623   0.00004  -0.02000   0.00000  -0.02001  -0.25624
   D33       -1.93439  -0.00007  -0.01564   0.00000  -0.01564  -1.95003
   D34        2.48347  -0.00019  -0.01584   0.00000  -0.01584   2.46764
   D35        0.88588  -0.00005  -0.01632   0.00000  -0.01632   0.86956
   D36       -2.41310   0.00013  -0.01626   0.00000  -0.01626  -2.42936
   D37        2.17193   0.00002  -0.01189   0.00000  -0.01189   2.16004
   D38        0.30661  -0.00011  -0.01209   0.00000  -0.01209   0.29451
   D39       -1.29099   0.00004  -0.01257   0.00000  -0.01257  -1.30356
   D40        1.85355   0.00007  -0.01850   0.00000  -0.01850   1.83504
   D41        0.15539  -0.00003  -0.01413   0.00000  -0.01413   0.14125
   D42       -1.70994  -0.00016  -0.01433   0.00000  -0.01433  -1.72427
   D43        2.97565  -0.00001  -0.01481   0.00000  -0.01481   2.96084
   D44       -0.17994   0.00008   0.02151   0.00000   0.02151  -0.15843
   D45       -2.18743   0.00006   0.02581   0.00000   0.02581  -2.16162
   D46        1.83920   0.00001   0.02575   0.00000   0.02574   1.86495
   D47        0.15378  -0.00002  -0.00285   0.00000  -0.00285   0.15093
   D48        1.83549   0.00004   0.00103   0.00000   0.00103   1.83652
   D49       -1.46297   0.00008  -0.00513   0.00000  -0.00513  -1.46809
   D50       -2.71976   0.00009   0.00393   0.00000   0.00393  -2.71583
   D51       -2.56661   0.00011   0.01170   0.00000   0.01170  -2.55491
   D52        1.62322   0.00002   0.01273   0.00000   0.01273   1.63595
   D53       -0.40678   0.00012   0.01278   0.00000   0.01278  -0.39400
   D54       -1.01868  -0.00001   0.01429   0.00000   0.01429  -1.00439
   D55       -3.11203  -0.00009   0.01532   0.00000   0.01532  -3.09671
   D56        1.14115   0.00000   0.01537   0.00000   0.01537   1.15652
   D57        1.96203   0.00003   0.00792   0.00000   0.00792   1.96995
   D58       -0.13132  -0.00006   0.00895   0.00000   0.00895  -0.12237
   D59       -2.16132   0.00004   0.00900   0.00000   0.00900  -2.15232
   D60        0.27339  -0.00003   0.00454   0.00000   0.00454   0.27794
   D61       -1.81995  -0.00012   0.00557   0.00000   0.00557  -1.81439
   D62        2.43323  -0.00002   0.00562   0.00000   0.00562   2.43885
   D63        1.50663  -0.00007  -0.00257   0.00000  -0.00257   1.50407
   D64        2.60385  -0.00015   0.00067   0.00000   0.00067   2.60452
   D65       -1.95724  -0.00005  -0.00327   0.00000  -0.00327  -1.96052
   D66       -0.13826   0.00007  -0.00451   0.00000  -0.00451  -0.14277
   D67        1.25057  -0.00008   0.00004   0.00000   0.00004   1.25060
   D68       -2.90471   0.00010   0.00028   0.00000   0.00028  -2.90443
   D69       -0.82071  -0.00004   0.00010   0.00000   0.00010  -0.82061
   D70       -1.86857  -0.00011  -0.00002   0.00000  -0.00002  -1.86859
   D71        0.25934   0.00007   0.00022   0.00000   0.00022   0.25956
   D72        2.34333  -0.00006   0.00005   0.00000   0.00005   2.34338
   D73       -3.10917   0.00002   0.00030   0.00000   0.00030  -3.10887
   D74        0.00993   0.00005   0.00035   0.00000   0.00035   0.01028
   D75       -0.03403  -0.00010   0.00360   0.00000   0.00360  -0.03043
   D76        3.13174  -0.00013   0.00354   0.00000   0.00354   3.13528
   D77       -3.09070   0.00003  -0.00150   0.00000  -0.00150  -3.09220
   D78        1.10091  -0.00004  -0.00188   0.00000  -0.00188   1.09903
   D79       -1.01029   0.00001  -0.00171   0.00000  -0.00171  -1.01201
   D80        1.10965  -0.00001  -0.00137   0.00000  -0.00137   1.10829
   D81       -0.98192  -0.00009  -0.00174   0.00000  -0.00174  -0.98366
   D82       -3.09313  -0.00004  -0.00157   0.00000  -0.00157  -3.09470
   D83       -1.03741   0.00000  -0.00147   0.00000  -0.00147  -1.03888
   D84       -3.12899  -0.00008  -0.00185   0.00000  -0.00185  -3.13083
   D85        1.04299  -0.00003  -0.00168   0.00000  -0.00168   1.04132
   D86       -0.34056  -0.00001  -0.00402   0.00000  -0.00402  -0.34458
   D87        1.72030  -0.00006  -0.00482   0.00000  -0.00482   1.71548
   D88       -2.49539  -0.00009  -0.00561   0.00000  -0.00561  -2.50101
   D89        1.76451  -0.00007  -0.00400   0.00000  -0.00400   1.76050
   D90       -2.45781  -0.00012  -0.00481   0.00000  -0.00481  -2.46262
   D91       -0.39032  -0.00015  -0.00560   0.00000  -0.00560  -0.39592
   D92       -2.38768   0.00001  -0.00391   0.00000  -0.00391  -2.39159
   D93       -0.32681  -0.00004  -0.00472   0.00000  -0.00472  -0.33153
   D94        1.74067  -0.00007  -0.00551   0.00000  -0.00551   1.73516
   D95        0.13356   0.00003  -0.00664   0.00000  -0.00664   0.12692
   D96        2.03191   0.00005  -0.00762   0.00000  -0.00762   2.02429
   D97       -1.90795   0.00005  -0.00663   0.00000  -0.00663  -1.91458
   D98       -0.00961   0.00006  -0.00760   0.00000  -0.00760  -0.01721
   D99        2.17370  -0.00008  -0.00515   0.00000  -0.00515   2.16855
   D100      -2.21115  -0.00007  -0.00612   0.00000  -0.00612  -2.21727
   D101       0.42040  -0.00004   0.00587   0.00000   0.00587   0.42627
   D102       2.58062  -0.00002   0.00678   0.00000   0.00678   2.58741
   D103      -1.60607   0.00008   0.00584   0.00000   0.00584  -1.60023
   D104      -0.13835  -0.00002  -0.01778   0.00000  -0.01778  -0.15613
   D105       1.86376  -0.00002  -0.02354   0.00000  -0.02354   1.84022
   D106      -2.14224  -0.00006  -0.02431   0.00000  -0.02431  -2.16655
         Item               Value     Threshold  Converged?
 Maximum Force            0.000667     0.000450     NO 
 RMS     Force            0.000139     0.000300     YES
 Maximum Displacement     0.159871     0.001800     NO 
 RMS     Displacement     0.032058     0.001200     NO 
 Predicted change in Energy=-1.065815D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun  7 22:24:47 2021, MaxMem=  4294967296 cpu:        11.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.589093   -0.289897   -1.155207
      2          6           0       -2.745676    0.778357   -0.088743
      3          6           0       -4.065017    0.705376    0.671936
      4          1           0       -4.075071    1.482819    1.427590
      5          1           0       -4.186000   -0.257514    1.159175
      6          1           0       -4.920887    0.879932    0.027395
      7          7           0       -1.573573    0.703501    0.792180
      8          1           0       -2.695263    1.722326   -0.629026
      9          1           0       -1.281366    1.633370    1.077853
     10          1           0       -1.800198    0.190022    1.633730
     11          8           0       -3.581158   -0.557604   -1.957833
     12          1           0       -4.374829   -0.049500   -1.777305
     13          8           0       -1.537404   -0.886113   -1.311856
     14         29           0       -0.038833   -0.323530   -0.057515
     15         17           0       -0.082785   -2.288061    1.442728
     16          6           0        2.407985   -0.328939   -1.325079
     17          6           0        2.602687    0.846303   -0.402283
     18          6           0        2.589639    2.143494   -1.208417
     19          1           0        2.780353    2.977909   -0.542210
     20          1           0        1.626798    2.292025   -1.688868
     21          1           0        3.362711    2.127380   -1.967710
     22          7           0        1.525201    0.810724    0.593937
     23          1           0        3.572214    0.731524    0.073744
     24          1           0        1.862325    0.382144    1.454820
     25          1           0        1.214023    1.747233    0.827821
     26          8           0        3.424517   -0.600417   -2.088939
     27          1           0        3.230269   -1.340465   -2.674744
     28          8           0        1.363175   -0.962802   -1.368148
     29          8           0       -0.114135    3.212892    1.390370
     30          8           0        2.281753   -0.770509    2.949144
     31          1           0       -0.056214    3.550638    2.283476
     32          1           0        1.645735   -1.438897    2.665848
     33          1           0        3.124599   -1.212304    3.031103
     34          1           0       -0.225668    3.977443    0.826491
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517574   0.000000
     3  C    2.550955   1.524670   0.000000
     4  H    3.467203   2.136076   1.084219   0.000000
     5  H    2.812032   2.169068   1.085908   1.764401   0.000000
     6  H    2.864317   2.180676   1.085549   1.743394   1.764871
     7  N    2.410484   1.468146   2.494345   2.696030   2.807670
     8  H    2.082590   1.088818   2.145441   2.488153   3.056096
     9  H    3.224230   2.058202   2.962204   2.819534   3.466836
    10  H    2.937831   2.051092   2.513970   2.624665   2.473367
    11  O    1.303867   2.444651   2.957182   3.983512   3.189298
    12  H    1.906214   2.488117   2.581589   3.564997   2.949888
    13  O    1.219042   2.392988   3.585680   4.422235   3.676438
    14  Cu   2.776668   2.922692   4.219112   4.664724   4.322462
    15  Cl   4.125954   4.340427   5.041127   5.491640   4.586926
    16  C    5.000117   5.414320   6.852564   7.272529   7.046790
    17  C    5.367720   5.357977   6.755153   6.953132   7.052860
    18  C    5.722192   5.619863   7.063169   7.197457   7.568329
    19  H    6.315479   5.964952   7.314208   7.287815   7.867194
    20  H    4.972409   4.895929   6.362987   6.548163   6.957019
    21  H    6.475134   6.531675   8.010054   8.201471   8.511649
    22  N    4.604160   4.325216   5.591755   5.701731   5.837674
    23  H    6.365165   6.320153   7.660667   7.802456   7.895963
    24  H    5.203749   4.875781   5.987552   6.038618   6.089236
    25  H    4.748261   4.178280   5.383124   5.329555   5.769666
    26  O    6.093585   6.631220   8.088303   8.541058   8.281774
    27  H    6.105544   6.847535   8.282930   8.841271   8.418596
    28  O    4.014793   4.642323   6.034072   6.585722   6.138251
    29  O    4.987476   3.878111   4.734264   4.322448   5.355115
    30  O    6.387630   6.074766   6.902565   6.913887   6.730452
    31  H    5.743668   4.532788   5.173304   4.599960   5.728979
    32  H    5.818456   5.638127   6.417655   6.541968   6.137985
    33  H    7.142990   6.939474   7.806008   7.853038   7.606616
    34  H    5.265273   4.173997   5.046871   4.626270   5.807733
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438101   0.000000
     8  H    2.468586   2.077503   0.000000
     9  H    3.862285   1.015702   2.218209   0.000000
    10  H    3.577009   1.011546   2.875615   1.631392   0.000000
    11  O    2.793298   3.630889   2.783634   4.393723   4.078001
    12  H    2.102133   3.875086   2.697935   4.533595   4.280334
    13  O    4.044808   2.637261   2.934425   3.481962   3.147000
    14  Cu   5.028914   2.032781   3.401289   2.581163   2.495285
    15  Cl   5.953703   3.405158   5.215400   4.116716   3.021073
    16  C    7.550028   4.626178   5.543944   4.820379   5.170365
    17  C    7.535909   4.346065   5.374672   4.230384   4.895043
    18  C    7.715686   4.838212   5.333222   4.524592   5.582518
    19  H    8.002190   5.090206   5.618397   4.574926   5.786922
    20  H    6.914603   4.349871   4.486427   4.067676   5.215589
    21  H    8.611304   5.831922   6.217330   5.575567   6.586300
    22  N    6.471307   3.106959   4.487646   2.964412   3.539028
    23  H    8.494524   5.195773   6.384108   5.037738   5.620462
    24  H    6.949626   3.513937   5.187495   3.404477   3.671919
    25  H    6.247400   2.976800   4.171994   2.510467   3.487107
    26  O    8.735906   5.914554   6.706577   6.096204   6.463799
    27  H    8.869784   6.266917   6.976932   6.578794   6.797862
    28  O    6.695718   4.008499   4.922106   4.440341   4.510787
    29  O    5.514097   2.963923   3.600274   1.988715   3.469838
    30  O    7.945980   4.657117   6.617266   4.687876   4.394912
    31  H    5.990627   3.554227   4.334740   2.574964   3.841534
    32  H    7.447075   4.297028   6.300300   4.530836   3.948810
    33  H    8.839093   5.545801   7.475252   5.596926   5.307805
    34  H    5.681391   3.540724   3.647325   2.583091   4.180351
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959518   0.000000
    13  O    2.168441   2.994586   0.000000
    14  Cu   4.026669   4.672647   2.033614   0.000000
    15  Cl   5.176572   5.813897   3.416007   2.472254   0.000000
    16  C    6.026815   6.803614   3.984559   2.755661   4.207475
    17  C    6.529214   7.167906   4.579186   2.909468   4.521068
    18  C    6.777632   7.323706   5.120713   3.784131   5.814559
    19  H    7.414355   7.866847   5.845173   4.368322   6.314109
    20  H    5.942688   6.442832   4.500542   3.503822   5.805752
    21  H    7.444902   8.040186   5.789854   4.607201   6.557335
    22  N    5.870158   6.416629   3.986334   2.038903   3.592845
    23  H    7.547178   8.197065   5.535778   3.764310   4.934676
    24  H    6.493138   7.038113   4.563018   2.529730   3.303573
    25  H    6.005489   6.422631   4.368418   2.577116   4.282921
    26  O    7.007032   7.824987   5.030520   4.024692   5.255661
    27  H    6.893648   7.765920   4.979418   4.309417   5.369156
    28  O    4.995832   5.824622   2.902138   2.022883   3.427555
    29  O    6.119425   6.231443   5.111709   3.822083   5.501291
    30  O    7.648364   8.195685   5.723238   3.824253   3.187993
    31  H    6.876888   6.935515   5.899585   4.526556   5.898980
    32  H    7.033883   7.610468   5.124459   3.390947   2.281422
    33  H    8.383633   8.984116   6.379810   4.509633   3.737313
    34  H    6.291139   6.341259   5.472418   4.394854   6.297356
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506869   0.000000
    18  C    2.481841   1.527327   0.000000
    19  H    3.418594   2.143570   1.084644   0.000000
    20  H    2.758994   2.167435   1.086258   1.765205   0.000000
    21  H    2.712559   2.160869   1.083709   1.759145   1.765858
    22  N    2.400159   1.467888   2.481488   2.750078   2.723192
    23  H    2.106351   1.086167   2.145472   2.460221   3.053949
    24  H    2.920826   2.052416   3.274778   3.401309   3.685905
    25  H    3.220406   2.062333   2.489097   2.417631   2.607854
    26  O    1.300200   2.369222   3.000232   3.951169   3.429005
    27  H    1.876414   3.215570   3.833861   4.837197   4.091217
    28  O    1.222810   2.396277   3.343471   4.268462   3.281197
    29  O    5.126336   4.024359   3.899705   3.488286   3.655208
    30  O    4.298825   3.734855   5.086405   5.146726   5.596359
    31  H    5.843377   4.647201   4.601511   4.044580   4.494012
    32  H    4.211950   3.943516   5.360448   5.575587   5.734430
    33  H    4.502243   4.037127   5.433332   5.517695   6.066454
    34  H    5.487286   4.394715   3.928126   3.450880   3.549548
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416440   0.000000
    23  H    2.481902   2.113560   0.000000
    24  H    4.124405   1.019045   2.225569   0.000000
    25  H    3.546317   1.014190   2.676072   1.636121   0.000000
    26  O    2.731189   3.577226   2.544225   3.995510   4.348015
    27  H    3.541664   4.268389   3.458937   4.678883   5.085969
    28  O    3.729188   2.649797   3.135227   3.166572   3.491248
    29  O    4.954139   3.015317   4.634637   3.453068   2.056361
    30  O    5.808758   2.935927   3.491320   1.933269   3.461081
    31  H    5.638022   3.586438   5.098608   3.795631   2.642859
    32  H    6.093947   3.060741   3.891150   2.197655   3.703531
    33  H    6.016504   3.548309   3.567184   2.572989   4.154951
    34  H    4.909863   3.625980   5.052378   4.204841   2.654533
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963623   0.000000
    28  O    2.213593   2.309949   0.000000
    29  O    6.258512   6.960118   5.218073   0.000000
    30  O    5.168860   5.731722   4.418119   4.902809   0.000000
    31  H    6.961663   7.701155   5.976634   0.956590   4.957974
    32  H    5.145397   5.571566   4.071809   5.134504   0.965152
    33  H    5.165190   5.708264   4.745343   5.723964   0.955139
    34  H    6.540672   7.244466   5.634437   0.956523   5.773721
                   31         32         33         34
    31  H    0.000000
    32  H    5.285669   0.000000
    33  H    5.775996   1.540064   0.000000
    34  H    1.527639   6.018482   6.558817   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.99D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.587009   -0.302806   -1.152390
      2          6           0       -2.743587    0.778457   -0.099117
      3          6           0       -4.063917    0.716238    0.660801
      4          1           0       -4.073943    1.502778    1.406982
      5          1           0       -4.186624   -0.240544    1.159508
      6          1           0       -4.918812    0.883989    0.013167
      7          7           0       -1.572621    0.712887    0.784055
      8          1           0       -2.691408    1.715760   -0.650720
      9          1           0       -1.279647    1.645800    1.058808
     10          1           0       -1.800857    0.209895    1.631483
     11          8           0       -3.578438   -0.579038   -1.952911
     12          1           0       -4.371717   -0.067853   -1.779498
     13          8           0       -1.535845   -0.902111   -1.300551
     14         29           0       -0.038097   -0.326154   -0.051306
     15         17           0       -0.086170   -2.272336    1.472540
     16          6           0        2.410218   -0.349778   -1.315769
     17          6           0        2.605222    0.836314   -0.407026
     18          6           0        2.594676    2.123670   -1.228809
     19          1           0        2.785592    2.965861   -0.572518
     20          1           0        1.632584    2.267510   -1.712179
     21          1           0        3.368630    2.097461   -1.986922
     22          7           0        1.526512    0.814059    0.588256
     23          1           0        3.574046    0.726163    0.071520
     24          1           0        1.862102    0.395530    1.454665
     25          1           0        1.216171    1.753694    0.810418
     26          8           0        3.427332   -0.631674   -2.075066
     27          1           0        3.232900   -1.378526   -2.652108
     28          8           0        1.364705   -0.982886   -1.352423
     29          8           0       -0.110908    3.227614    1.353597
     30          8           0        2.278382   -0.739450    2.963328
     31          1           0       -0.053646    3.576073    2.242620
     32          1           0        1.641906   -1.410469    2.687374
     33          1           0        3.120604   -1.181212    3.051640
     34          1           0       -0.220861    3.985417    0.780376
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4516112      0.2634810      0.2616997
 Leave Link  202 at Mon Jun  7 22:24:47 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.6863827251 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2647
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     156
 GePol: Fraction of low-weight points (<1% of avg)   =       5.89%
 GePol: Cavity surface area                          =    351.749 Ang**2
 GePol: Cavity volume                                =    360.800 Ang**3
 Leave Link  301 at Mon Jun  7 22:24:47 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.31D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.77D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon Jun  7 22:24:48 2021, MaxMem=  4294967296 cpu:         9.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun  7 22:24:48 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993   -0.003786    0.000142    0.000076 Ang=  -0.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997476    0.070977   -0.001752   -0.001117 Ang=   8.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 7.11D-02
 Max alpha theta=  1.060 degrees.
 Max  beta theta=  1.061 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Leave Link  401 at Mon Jun  7 22:24:50 2021, MaxMem=  4294967296 cpu:        23.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21019827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2642.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.83D-15 for   2361   1449.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   2642.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.21D-11 for   2414   2348.
 E= -2900.40881570862    
 DIIS: error= 1.93D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40881570862     IErMin= 1 ErrMin= 1.93D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-07 BMatP= 5.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   104.598 Goal=   None    Shift=    0.000
 Gap=   232.865 Goal=   None    Shift=    0.000
 RMSDP=9.45D-06 MaxDP=1.12D-03              OVMax= 3.79D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.03D-06    CP:  1.00D+00
 E= -2900.40881572847     Delta-E=       -0.000000019848 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40881572847     IErMin= 2 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-09 BMatP= 5.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-01 0.985D+00
 Coeff:      0.148D-01 0.985D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.26D-04 DE=-1.98D-08 OVMax= 1.64D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  1.00D+00  1.08D+00
 E= -2900.40881572845     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2900.40881572847     IErMin= 2 ErrMin= 1.10D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-09 BMatP= 6.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-02 0.539D+00 0.463D+00
 Coeff:     -0.225D-02 0.539D+00 0.463D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.31D-07 MaxDP=8.60D-05 DE= 2.36D-11 OVMax= 1.02D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.81D-07    CP:  1.00D+00  1.07D+00  8.23D-01
 E= -2900.40881572991     Delta-E=       -0.000000001466 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40881572991     IErMin= 4 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 6.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-02 0.129D+00 0.148D+00 0.724D+00
 Coeff:     -0.148D-02 0.129D+00 0.148D+00 0.724D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.00D-07 MaxDP=3.51D-05 DE=-1.47D-09 OVMax= 1.03D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.42D-07    CP:  1.00D+00  1.08D+00  8.86D-01  9.27D-01
 E= -2900.40881572997     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 7.65D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40881572997     IErMin= 5 ErrMin= 7.65D-08
 ErrMax= 7.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 1.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-03-0.120D-01 0.900D-02 0.348D+00 0.655D+00
 Coeff:     -0.347D-03-0.120D-01 0.900D-02 0.348D+00 0.655D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.35D-07 MaxDP=2.21D-05 DE=-6.09D-11 OVMax= 7.83D-07

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.13D-08    CP:  1.00D+00  1.08D+00  8.95D-01  9.82D-01  1.05D+00
 E= -2900.40881573018     Delta-E=       -0.000000000206 Rises=F Damp=F
 DIIS: error= 3.87D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40881573018     IErMin= 6 ErrMin= 3.87D-08
 ErrMax= 3.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-12 BMatP= 3.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-04-0.199D-01-0.129D-01 0.515D-01 0.277D+00 0.704D+00
 Coeff:      0.215D-04-0.199D-01-0.129D-01 0.515D-01 0.277D+00 0.704D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.94D-08 MaxDP=1.07D-05 DE=-2.06D-10 OVMax= 8.38D-07

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  1.00D+00  1.08D+00  9.08D-01  9.70D-01  1.21D+00
                    CP:  9.71D-01
 E= -2900.40881573016     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 3.51D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -2900.40881573018     IErMin= 7 ErrMin= 3.51D-08
 ErrMax= 3.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 4.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.596D-04-0.808D-02-0.727D-02-0.230D-01 0.385D-01 0.319D+00
 Coeff-Com:  0.681D+00
 Coeff:      0.596D-04-0.808D-02-0.727D-02-0.230D-01 0.385D-01 0.319D+00
 Coeff:      0.681D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.42D-08 MaxDP=4.19D-06 DE= 1.55D-11 OVMax= 7.52D-07

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.96D-09    CP:  1.00D+00  1.08D+00  9.13D-01  9.81D-01  1.26D+00
                    CP:  1.15D+00  1.32D+00
 E= -2900.40881573005     Delta-E=        0.000000000112 Rises=F Damp=F
 DIIS: error= 3.40D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 6 EnMin= -2900.40881573018     IErMin= 8 ErrMin= 3.40D-08
 ErrMax= 3.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 2.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-04 0.164D-01 0.108D-01-0.379D-01-0.220D+00-0.561D+00
 Coeff-Com: -0.444D-01 0.184D+01
 Coeff:     -0.165D-04 0.164D-01 0.108D-01-0.379D-01-0.220D+00-0.561D+00
 Coeff:     -0.444D-01 0.184D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.58D-08 MaxDP=7.82D-06 DE= 1.12D-10 OVMax= 2.23D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.00D+00  1.08D+00  9.19D-01  9.87D-01  1.40D+00
                    CP:  1.37D+00  2.47D+00  3.00D+00
 E= -2900.40881573021     Delta-E=       -0.000000000162 Rises=F Damp=F
 DIIS: error= 2.72D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40881573021     IErMin= 9 ErrMin= 2.72D-08
 ErrMax= 2.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.886D-04 0.209D-01 0.161D-01 0.728D-02-0.187D+00-0.765D+00
 Coeff-Com: -0.935D+00 0.113D+01 0.171D+01
 Coeff:     -0.886D-04 0.209D-01 0.161D-01 0.728D-02-0.187D+00-0.765D+00
 Coeff:     -0.935D+00 0.113D+01 0.171D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.68D-08 MaxDP=8.57D-06 DE=-1.62D-10 OVMax= 4.18D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.98D-08    CP:  1.00D+00  1.07D+00  9.26D-01  9.92D-01  1.60D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40881573005     Delta-E=        0.000000000168 Rises=F Damp=F
 DIIS: error= 1.60D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 9 EnMin= -2900.40881573021     IErMin=10 ErrMin= 1.60D-08
 ErrMax= 1.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 1.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.960D-05-0.612D-02-0.386D-02 0.266D-01 0.101D+00 0.220D+00
 Coeff-Com: -0.221D+00-0.967D+00 0.386D+00 0.146D+01
 Coeff:     -0.960D-05-0.612D-02-0.386D-02 0.266D-01 0.101D+00 0.220D+00
 Coeff:     -0.221D+00-0.967D+00 0.386D+00 0.146D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.85D-08 MaxDP=5.66D-06 DE= 1.68D-10 OVMax= 3.47D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.62D-08    CP:  1.00D+00  1.07D+00  9.31D-01  1.01D+00  1.69D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
 E= -2900.40881573010     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 5.89D-09 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin= 9 EnMin= -2900.40881573021     IErMin=11 ErrMin= 5.89D-09
 ErrMax= 5.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-14 BMatP= 2.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.704D-05-0.369D-02-0.275D-02 0.547D-02 0.407D-01 0.141D+00
 Coeff-Com:  0.273D-01-0.314D+00-0.109D+00 0.333D+00 0.882D+00
 Coeff:      0.704D-05-0.369D-02-0.275D-02 0.547D-02 0.407D-01 0.141D+00
 Coeff:      0.273D-01-0.314D+00-0.109D+00 0.333D+00 0.882D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.85D-09 MaxDP=1.12D-06 DE=-5.64D-11 OVMax= 4.42D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.94D-09    CP:  1.00D+00  1.07D+00  9.31D-01  1.02D+00  1.68D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.20D+00
 E= -2900.40881573010     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 4.40D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin= 9 EnMin= -2900.40881573021     IErMin=12 ErrMin= 4.40D-09
 ErrMax= 4.40D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 3.84D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-05-0.801D-04-0.241D-03-0.349D-02-0.711D-02 0.125D-01
 Coeff-Com:  0.496D-01 0.969D-01-0.133D+00-0.186D+00 0.347D+00 0.824D+00
 Coeff:      0.475D-05-0.801D-04-0.241D-03-0.349D-02-0.711D-02 0.125D-01
 Coeff:      0.496D-01 0.969D-01-0.133D+00-0.186D+00 0.347D+00 0.824D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.03D-09 MaxDP=7.98D-07 DE=-1.82D-12 OVMax= 1.26D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2900.40881573     A.U. after   12 cycles
            NFock= 12  Conv=0.40D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890799564012D+03 PE=-1.074436454846D+04 EE= 3.014469785989D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon Jun  7 22:28:18 2021, MaxMem=  4294967296 cpu:      3130.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13195024D+03


 **** Warning!!: The largest beta MO coefficient is  0.13200145D+03

 Leave Link  801 at Mon Jun  7 22:28:19 2021, MaxMem=  4294967296 cpu:        16.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon Jun  7 22:28:25 2021, MaxMem=  4294967296 cpu:        66.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun  7 22:28:25 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun  7 22:36:05 2021, MaxMem=  4294967296 cpu:      7255.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.83D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.60D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 6.92D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.02D-03 3.97D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.22D-05 5.56D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.77D-07 4.07D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.21D-09 2.49D-06.
     34 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.62D-11 1.98D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.22D-13 1.64D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.31D-15 2.92D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 1.91D-14 1.18D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 3.20D-14
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jun  7 23:08:46 2021, MaxMem=  4294967296 cpu:     31048.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Mon Jun  7 23:08:59 2021, MaxMem=  4294967296 cpu:       210.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jun  7 23:08:59 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jun  7 23:14:22 2021, MaxMem=  4294967296 cpu:      5120.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.46510442D-01 6.17958921D+00-1.19550377D+00
 Polarizability= 1.96092096D+02 9.15655102D-02 1.67995241D+02
                -2.16690970D+00 2.15357390D+00 1.63265402D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000050007   -0.000062245   -0.000032675
      2        6          -0.000094087   -0.000118295    0.000000702
      3        6           0.000069284    0.000050837    0.000017548
      4        1           0.000037976    0.000016868   -0.000021345
      5        1           0.000015896    0.000006634   -0.000044238
      6        1          -0.000018201   -0.000123783   -0.000118351
      7        7           0.000073469    0.000078854    0.000095279
      8        1          -0.000004023   -0.000018059   -0.000004137
      9        1           0.000043025    0.000039833   -0.000040944
     10        1          -0.000048022    0.000036722   -0.000009773
     11        8          -0.000076804    0.000053511   -0.000006036
     12        1           0.000129936    0.000077039    0.000045105
     13        8           0.000003678    0.000016513    0.000065151
     14       29          -0.000165164    0.000117492   -0.000002062
     15       17           0.000032810   -0.000008976    0.000001721
     16        6          -0.000089470    0.000077781   -0.000011516
     17        6           0.000085604   -0.000104235    0.000015959
     18        6           0.000010432    0.000041574   -0.000023533
     19        1          -0.000027002   -0.000051626   -0.000022706
     20        1           0.000049890   -0.000102559    0.000015456
     21        1           0.000012524   -0.000005227   -0.000004394
     22        7          -0.000136269    0.000006811   -0.000104519
     23        1          -0.000055877   -0.000028150    0.000020544
     24        1          -0.000008991    0.000057277    0.000029438
     25        1           0.000085741    0.000008099   -0.000006351
     26        8          -0.000017057    0.000053382    0.000012951
     27        1          -0.000035667   -0.000061765    0.000048856
     28        8           0.000225469   -0.000019717    0.000081278
     29        8          -0.000004534   -0.000026270   -0.000025987
     30        8          -0.000075412   -0.000073526   -0.000017602
     31        1           0.000008528   -0.000022224    0.000027039
     32        1           0.000059466    0.000011486    0.000037509
     33        1          -0.000037200    0.000010893    0.000007535
     34        1           0.000000058    0.000065050   -0.000025898
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000225469 RMS     0.000060602
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jun  7 23:14:22 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000246067 RMS     0.000052690
 Search for a local minimum.
 Step number   8 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .52690D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00005   0.00036   0.00068   0.00174   0.00208
     Eigenvalues ---    0.00242   0.00284   0.00324   0.00340   0.00348
     Eigenvalues ---    0.00362   0.00373   0.00426   0.00588   0.00655
     Eigenvalues ---    0.00780   0.00922   0.01085   0.01110   0.01217
     Eigenvalues ---    0.01287   0.01329   0.01494   0.01685   0.01916
     Eigenvalues ---    0.02252   0.02523   0.02810   0.03010   0.03086
     Eigenvalues ---    0.03226   0.03410   0.03486   0.03834   0.04005
     Eigenvalues ---    0.04115   0.04573   0.04623   0.04735   0.04817
     Eigenvalues ---    0.04850   0.04899   0.04954   0.05341   0.05577
     Eigenvalues ---    0.05728   0.06015   0.06771   0.07505   0.07653
     Eigenvalues ---    0.08440   0.08649   0.11718   0.12418   0.12734
     Eigenvalues ---    0.13307   0.13546   0.15761   0.16023   0.16276
     Eigenvalues ---    0.16898   0.17067   0.17788   0.20198   0.21052
     Eigenvalues ---    0.23667   0.25103   0.27145   0.28671   0.29759
     Eigenvalues ---    0.31158   0.31374   0.33660   0.33935   0.35951
     Eigenvalues ---    0.36054   0.36088   0.36281   0.36318   0.36510
     Eigenvalues ---    0.36974   0.37104   0.42081   0.45696   0.45757
     Eigenvalues ---    0.47137   0.50492   0.51098   0.52206   0.55186
     Eigenvalues ---    0.56209   0.57197   0.57859   0.58100   0.78703
     Eigenvalues ---    0.82106
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7
 RFO step:  Lambda=-2.42990010D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.83D-04 SmlDif=  1.00D-05
 RMS Error=  0.4367549573D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.84268    0.15732
 Maximum step size (   0.075) exceeded in Quadratic search.
    -- Step size scaled by   0.876
 Iteration  1 RMS(Cart)=  0.03179545 RMS(Int)=  0.00095049
 Iteration  2 RMS(Cart)=  0.00101234 RMS(Int)=  0.00026274
 Iteration  3 RMS(Cart)=  0.00000127 RMS(Int)=  0.00026274
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00026274
 ITry= 1 IFail=0 DXMaxC= 2.38D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86780  -0.00018   0.00005  -0.00043  -0.00015   2.86765
    R2        2.46395  -0.00009   0.00008   0.00011   0.00018   2.46413
    R3        2.30365  -0.00007  -0.00001  -0.00020  -0.00002   2.30364
    R4        2.88121  -0.00015   0.00018  -0.00006   0.00012   2.88133
    R5        2.77439   0.00001   0.00006   0.00018   0.00025   2.77465
    R6        2.05757  -0.00002  -0.00004  -0.00008  -0.00012   2.05745
    R7        2.04888   0.00000   0.00000  -0.00007  -0.00007   2.04881
    R8        2.05207  -0.00001  -0.00003  -0.00001  -0.00004   2.05203
    R9        2.05139   0.00005  -0.00010   0.00010   0.00000   2.05139
   R10        1.91940   0.00003  -0.00001   0.00020   0.00021   1.91961
   R11        1.91155  -0.00001  -0.00002  -0.00001  -0.00003   1.91151
   R12        3.84140  -0.00001  -0.00024  -0.00040  -0.00100   3.84040
   R13        3.75813   0.00001   0.00006  -0.00474  -0.00460   3.75352
   R14        1.81323  -0.00005  -0.00001  -0.00007  -0.00008   1.81315
   R15        3.84297   0.00001   0.00000   0.00177   0.00171   3.84469
   R16        4.67188   0.00000   0.00034  -0.00408  -0.00374   4.66814
   R17        3.85297  -0.00011   0.00009   0.00059   0.00033   3.85330
   R18        3.82269   0.00003  -0.00030   0.00262   0.00236   3.82505
   R19        2.84757  -0.00010   0.00000  -0.00036  -0.00024   2.84733
   R20        2.45702  -0.00007  -0.00001  -0.00002  -0.00003   2.45699
   R21        2.31078  -0.00012   0.00001  -0.00020   0.00000   2.31078
   R22        2.88623  -0.00004   0.00000   0.00014   0.00015   2.88638
   R23        2.77391   0.00001  -0.00001  -0.00022  -0.00030   2.77361
   R24        2.05256  -0.00004   0.00000  -0.00013  -0.00013   2.05243
   R25        2.04968  -0.00005   0.00000  -0.00004  -0.00004   2.04964
   R26        2.05273  -0.00006   0.00000  -0.00004  -0.00004   2.05269
   R27        2.04791   0.00001   0.00000   0.00006   0.00005   2.04797
   R28        1.92572   0.00001   0.00000   0.00012   0.00012   1.92584
   R29        1.91654  -0.00001   0.00000  -0.00018  -0.00007   1.91647
   R30        3.65335   0.00003  -0.00009   0.00160   0.00151   3.65486
   R31        3.88596   0.00002   0.00011   0.00103   0.00128   3.88724
   R32        1.82098   0.00002   0.00000   0.00003   0.00003   1.82102
   R33        1.80769   0.00003   0.00000   0.00001   0.00001   1.80770
   R34        1.80757   0.00006   0.00000   0.00004   0.00004   1.80760
   R35        1.82387  -0.00006   0.00000  -0.00018  -0.00018   1.82369
   R36        1.80495  -0.00002   0.00000  -0.00005  -0.00005   1.80490
    A1        2.09279  -0.00024  -0.00011  -0.00148  -0.00162   2.09117
    A2        2.12186   0.00001   0.00023   0.00086   0.00116   2.12303
    A3        2.06791   0.00023  -0.00012   0.00065   0.00050   2.06841
    A4        1.98909  -0.00013  -0.00038  -0.00233  -0.00264   1.98645
    A5        1.87905   0.00008   0.00022   0.00103   0.00121   1.88026
    A6        1.83050  -0.00001   0.00051   0.00077   0.00123   1.83173
    A7        1.97039   0.00005  -0.00085  -0.00044  -0.00130   1.96908
    A8        1.90618   0.00005   0.00020   0.00051   0.00071   1.90689
    A9        1.88071  -0.00003   0.00045   0.00069   0.00116   1.88187
   A10        1.89803  -0.00001  -0.00012   0.00062   0.00050   1.89853
   A11        1.94197  -0.00005  -0.00047  -0.00092  -0.00139   1.94058
   A12        1.95878  -0.00006   0.00059  -0.00013   0.00046   1.95923
   A13        1.89871   0.00004   0.00009   0.00046   0.00056   1.89927
   A14        1.86628   0.00009   0.00034   0.00111   0.00144   1.86772
   A15        1.89774   0.00000  -0.00041  -0.00103  -0.00143   1.89631
   A16        1.93025   0.00007   0.00010   0.00165   0.00255   1.93280
   A17        1.92432  -0.00001  -0.00020  -0.00070  -0.00092   1.92340
   A18        1.95812  -0.00007   0.00066   0.00049   0.00113   1.95925
   A19        1.87044  -0.00001   0.00004  -0.00170  -0.00185   1.86859
   A20        1.94217   0.00000  -0.00015   0.00025  -0.00062   1.94155
   A21        1.83427   0.00002  -0.00051  -0.00023  -0.00064   1.83363
   A22        2.79394  -0.00003  -0.00011   0.01031   0.00825   2.80220
   A23        1.98757  -0.00025   0.00029  -0.00140  -0.00111   1.98646
   A24        2.00554  -0.00001   0.00008  -0.00078  -0.00095   2.00459
   A25        1.41136   0.00000   0.00006   0.00036   0.00064   1.41200
   A26        1.70560   0.00001  -0.00046   0.00168   0.00108   1.70669
   A27        1.73608   0.00002  -0.00019  -0.00044  -0.00084   1.73524
   A28        2.83628   0.00004   0.00097   0.00171   0.00287   2.83915
   A29        1.71264   0.00001   0.00052   0.00384   0.00430   1.71694
   A30        2.72941   0.00002  -0.00057  -0.00853  -0.00939   2.72002
   A31        1.59447   0.00002   0.00025  -0.00006   0.00013   1.59460
   A32        1.83569  -0.00003   0.00010   0.00449   0.00494   1.84063
   A33        1.72579  -0.00005  -0.00046  -0.00312  -0.00360   1.72219
   A34        1.42140  -0.00002   0.00009  -0.00176  -0.00160   1.41980
   A35        2.00601   0.00004   0.00000   0.00043   0.00045   2.00646
   A36        2.13679   0.00002   0.00002  -0.00048  -0.00050   2.13629
   A37        2.14016  -0.00006  -0.00002   0.00005   0.00005   2.14021
   A38        1.91567  -0.00004   0.00000  -0.00091  -0.00103   1.91464
   A39        1.87745   0.00000   0.00004  -0.00120  -0.00124   1.87621
   A40        1.87686   0.00000  -0.00001   0.00108   0.00121   1.87807
   A41        1.95252   0.00002  -0.00005   0.00030   0.00038   1.95290
   A42        1.90572   0.00004   0.00001   0.00031   0.00030   1.90602
   A43        1.93394  -0.00002   0.00001   0.00041   0.00037   1.93431
   A44        1.90466   0.00001  -0.00001   0.00025   0.00024   1.90490
   A45        1.93602  -0.00011  -0.00004   0.00028   0.00025   1.93626
   A46        1.92952   0.00004   0.00004  -0.00043  -0.00039   1.92913
   A47        1.89899   0.00005  -0.00002   0.00018   0.00016   1.89915
   A48        1.89268   0.00000   0.00001  -0.00009  -0.00007   1.89261
   A49        1.90122   0.00002   0.00002  -0.00020  -0.00018   1.90104
   A50        1.93876   0.00001   0.00001  -0.00085  -0.00077   1.93799
   A51        1.86474  -0.00004   0.00004  -0.00208  -0.00184   1.86290
   A52        1.93052   0.00004  -0.00016   0.00420   0.00341   1.93392
   A53        1.91846  -0.00001   0.00009  -0.00033  -0.00040   1.91806
   A54        1.93837   0.00000  -0.00003   0.00083   0.00099   1.93936
   A55        1.87030   0.00000   0.00006  -0.00196  -0.00155   1.86874
   A56        2.73737  -0.00004  -0.00012  -0.00753  -0.00886   2.72851
   A57        1.93896  -0.00009   0.00000  -0.00050  -0.00050   1.93846
   A58        1.98838   0.00000   0.00006  -0.00030  -0.00036   1.98802
   A59        1.33872   0.00001  -0.00007  -0.00020  -0.00160   1.33712
   A60        2.05181  -0.00003   0.00074  -0.02960  -0.02902   2.02279
   A61        2.06436   0.00002  -0.00076   0.03219   0.03178   2.09613
   A62        2.05777  -0.00002   0.00057  -0.02370  -0.02292   2.03485
   A63        2.07572   0.00001  -0.00049   0.02113   0.02048   2.09620
   A64        1.84963   0.00001   0.00001  -0.00017  -0.00003   1.84960
   A65        1.61386   0.00005   0.00019   0.00333   0.00351   1.61737
   A66        2.13359  -0.00001   0.00027   0.00028   0.00055   2.13414
   A67        1.86123  -0.00001   0.00000   0.00013   0.00012   1.86135
   A68        3.00168  -0.00006  -0.00047  -0.00477  -0.00506   2.99662
   A69        2.96328  -0.00018   0.00016   0.00207   0.00223   2.96551
    D1        0.77904   0.00002   0.00669   0.01002   0.01670   0.79574
    D2        2.97885   0.00005   0.00547   0.00858   0.01405   2.99289
    D3       -1.30475   0.00004   0.00632   0.01017   0.01648  -1.28827
    D4       -2.40091  -0.00001   0.00702   0.01098   0.01796  -2.38296
    D5       -0.20111   0.00002   0.00580   0.00953   0.01531  -0.18580
    D6        1.79848   0.00001   0.00665   0.01113   0.01774   1.81622
    D7       -0.03414   0.00003   0.00286   0.00264   0.00549  -0.02865
    D8       -3.13855   0.00007   0.00254   0.00170   0.00425  -3.13429
    D9       -0.00934  -0.00003  -0.00366  -0.00677  -0.01043  -0.01977
   D10        3.09442  -0.00007  -0.00333  -0.00587  -0.00923   3.08519
   D11        3.11238   0.00004   0.00179   0.00867   0.01047   3.12285
   D12        1.02135   0.00003   0.00204   0.00827   0.01031   1.03166
   D13       -1.10966   0.00011   0.00249   0.01036   0.01286  -1.09680
   D14        0.96144   0.00000   0.00248   0.00949   0.01198   0.97342
   D15       -1.12959  -0.00001   0.00273   0.00909   0.01182  -1.11777
   D16        3.02259   0.00007   0.00318   0.01118   0.01437   3.03696
   D17       -1.13040  -0.00002   0.00233   0.00855   0.01087  -1.11954
   D18        3.06175  -0.00003   0.00258   0.00814   0.01071   3.07247
   D19        0.93075   0.00004   0.00303   0.01024   0.01326   0.94400
   D20        2.48349  -0.00001  -0.00447  -0.00531  -0.01007   2.47341
   D21       -1.73417   0.00001  -0.00449  -0.00683  -0.01135  -1.74553
   D22        0.30377  -0.00001  -0.00484  -0.00726  -0.01204   0.29173
   D23       -1.58888  -0.00009  -0.00541  -0.00787  -0.01350  -1.60238
   D24        0.47665  -0.00007  -0.00542  -0.00938  -0.01478   0.46186
   D25        2.51459  -0.00009  -0.00578  -0.00982  -0.01547   2.49912
   D26        0.51755  -0.00002  -0.00538  -0.00702  -0.01263   0.50492
   D27        2.58308   0.00000  -0.00540  -0.00854  -0.01391   2.56916
   D28       -1.66216  -0.00002  -0.00576  -0.00897  -0.01460  -1.67677
   D29       -2.21549   0.00004   0.00055  -0.13380  -0.13316  -2.34865
   D30        1.96961   0.00002   0.00071  -0.13285  -0.13237   1.83724
   D31       -0.02675  -0.00001   0.00137  -0.13174  -0.13024  -0.15699
   D32       -0.25624   0.00002   0.00276   0.00377   0.00644  -0.24980
   D33       -1.95003   0.00001   0.00216   0.00006   0.00214  -1.94789
   D34        2.46764   0.00004   0.00218  -0.00486  -0.00303   2.46461
   D35        0.86956   0.00004   0.00225   0.00196   0.00433   0.87389
   D36       -2.42936  -0.00002   0.00224   0.00103   0.00270  -2.42666
   D37        2.16004  -0.00002   0.00164  -0.00268  -0.00160   2.15843
   D38        0.29451   0.00001   0.00167  -0.00759  -0.00677   0.28774
   D39       -1.30356   0.00001   0.00173  -0.00077   0.00059  -1.30297
   D40        1.83504  -0.00002   0.00255   0.00305   0.00554   1.84059
   D41        0.14125  -0.00003   0.00195  -0.00067   0.00124   0.14250
   D42       -1.72427   0.00000   0.00198  -0.00558  -0.00392  -1.72819
   D43        2.96084   0.00000   0.00204   0.00124   0.00344   2.96428
   D44       -0.15843   0.00001  -0.00297   0.16125   0.15868   0.00025
   D45       -2.16162   0.00003  -0.00356   0.18751   0.18405  -1.97757
   D46        1.86495   0.00003  -0.00355   0.18511   0.18179   2.04674
   D47        0.15093   0.00002   0.00039   0.00155   0.00198   0.15290
   D48        1.83652   0.00003  -0.00014   0.00275   0.00254   1.83906
   D49       -1.46809  -0.00003   0.00071   0.00138   0.00213  -1.46597
   D50       -2.71583  -0.00002  -0.00054  -0.00023  -0.00088  -2.71670
   D51       -2.55491  -0.00005  -0.00161   0.00996   0.00815  -2.54676
   D52        1.63595  -0.00001  -0.00175   0.01212   0.01021   1.64616
   D53       -0.39400  -0.00001  -0.00176   0.01343   0.01132  -0.38268
   D54       -1.00439   0.00000  -0.00197   0.00883   0.00672  -0.99767
   D55       -3.09671   0.00003  -0.00211   0.01100   0.00877  -3.08794
   D56        1.15652   0.00003  -0.00212   0.01231   0.00989   1.16641
   D57        1.96995  -0.00006  -0.00109   0.00732   0.00617   1.97612
   D58       -0.12237  -0.00002  -0.00123   0.00948   0.00823  -0.11415
   D59       -2.15232  -0.00002  -0.00124   0.01079   0.00934  -2.14298
   D60        0.27794  -0.00001  -0.00063   0.01155   0.01093   0.28886
   D61       -1.81439   0.00003  -0.00077   0.01371   0.01298  -1.80141
   D62        2.43885   0.00003  -0.00077   0.01502   0.01410   2.45295
   D63        1.50407  -0.00002   0.00035  -0.01561  -0.01567   1.48839
   D64        2.60452   0.00001  -0.00009  -0.01719  -0.01744   2.58707
   D65       -1.96052   0.00001   0.00045  -0.01346  -0.01324  -1.97376
   D66       -0.14277  -0.00002   0.00062  -0.00873  -0.00798  -0.15075
   D67        1.25060  -0.00001   0.00000   0.00653   0.00652   1.25712
   D68       -2.90443   0.00000  -0.00004   0.00561   0.00560  -2.89883
   D69       -0.82061  -0.00003  -0.00001   0.00603   0.00602  -0.81459
   D70       -1.86859  -0.00003   0.00000   0.00656   0.00671  -1.86188
   D71        0.25956  -0.00003  -0.00003   0.00564   0.00579   0.26535
   D72        2.34338  -0.00006  -0.00001   0.00606   0.00621   2.34959
   D73       -3.10887  -0.00004  -0.00004  -0.00067  -0.00063  -3.10950
   D74        0.01028  -0.00001  -0.00005  -0.00071  -0.00083   0.00945
   D75       -0.03043   0.00003  -0.00050   0.00403   0.00331  -0.02712
   D76        3.13528   0.00000  -0.00049   0.00405   0.00351   3.13879
   D77       -3.09220  -0.00003   0.00021  -0.00568  -0.00553  -3.09774
   D78        1.09903  -0.00003   0.00026  -0.00624  -0.00604   1.09299
   D79       -1.01201   0.00000   0.00024  -0.00589  -0.00571  -1.01772
   D80        1.10829  -0.00002   0.00019  -0.00377  -0.00355   1.10474
   D81       -0.98366  -0.00001   0.00024  -0.00433  -0.00406  -0.98772
   D82       -3.09470   0.00001   0.00022  -0.00397  -0.00372  -3.09842
   D83       -1.03888  -0.00003   0.00020  -0.00471  -0.00449  -1.04337
   D84       -3.13083  -0.00002   0.00025  -0.00527  -0.00500  -3.13583
   D85        1.04132   0.00000   0.00023  -0.00492  -0.00466   1.03665
   D86       -0.34458   0.00001   0.00055  -0.01223  -0.01176  -0.35634
   D87        1.71548  -0.00004   0.00066  -0.01552  -0.01475   1.70073
   D88       -2.50101  -0.00004   0.00077  -0.01763  -0.01631  -2.51732
   D89        1.76050  -0.00003   0.00055  -0.01395  -0.01361   1.74690
   D90       -2.46262  -0.00008   0.00066  -0.01725  -0.01660  -2.47922
   D91       -0.39592  -0.00008   0.00077  -0.01936  -0.01816  -0.41409
   D92       -2.39159   0.00002   0.00054  -0.01304  -0.01269  -2.40429
   D93       -0.33153  -0.00003   0.00065  -0.01634  -0.01569  -0.34722
   D94        1.73516  -0.00003   0.00076  -0.01845  -0.01725   1.71791
   D95        0.12692  -0.00002   0.00092  -0.00328  -0.00217   0.12475
   D96        2.02429  -0.00004   0.00105  -0.00096   0.00029   2.02458
   D97       -1.91458   0.00007   0.00091  -0.00128  -0.00031  -1.91489
   D98       -0.01721   0.00005   0.00105   0.00104   0.00214  -0.01507
   D99        2.16855   0.00000   0.00071  -0.00188  -0.00143   2.16712
   D100      -2.21727  -0.00002   0.00084   0.00043   0.00103  -2.21624
   D101       0.42627  -0.00001  -0.00081   0.08602   0.08528   0.51155
   D102       2.58741   0.00003  -0.00093   0.08853   0.08744   2.67485
   D103      -1.60023   0.00002  -0.00080   0.08739   0.08656  -1.51367
   D104      -0.15613   0.00002   0.00245  -0.12162  -0.11870  -0.27483
   D105       1.84022  -0.00001   0.00325  -0.15475  -0.15129   1.68893
   D106      -2.16655  -0.00002   0.00335  -0.15827  -0.15470  -2.32125
         Item               Value     Threshold  Converged?
 Maximum Force            0.000246     0.000450     YES
 RMS     Force            0.000053     0.000300     YES
 Maximum Displacement     0.238256     0.001800     NO 
 RMS     Displacement     0.032075     0.001200     NO 
 Predicted change in Energy=-1.745860D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jun  7 23:14:22 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.582187   -0.285082   -1.165014
      2          6           0       -2.744045    0.783405   -0.099684
      3          6           0       -4.063120    0.700020    0.660515
      4          1           0       -4.084631    1.483933    1.409159
      5          1           0       -4.170639   -0.260361    1.155746
      6          1           0       -4.920978    0.855000    0.013616
      7          7           0       -1.572751    0.715713    0.783117
      8          1           0       -2.700032    1.727639   -0.639937
      9          1           0       -1.277874    1.647036    1.061626
     10          1           0       -1.801921    0.211441    1.629512
     11          8           0       -3.568462   -0.545370   -1.977315
     12          1           0       -4.358327   -0.028335   -1.805893
     13          8           0       -1.533229   -0.888717   -1.311136
     14         29           0       -0.038721   -0.323470   -0.051684
     15         17           0       -0.090198   -2.272476    1.465213
     16          6           0        2.410000   -0.342236   -1.317280
     17          6           0        2.597649    0.850371   -0.415752
     18          6           0        2.566634    2.132664   -1.245046
     19          1           0        2.746741    2.981511   -0.594334
     20          1           0        1.601772    2.259682   -1.727559
     21          1           0        3.339475    2.112915   -2.004529
     22          7           0        1.524773    0.819982    0.585369
     23          1           0        3.570420    0.754473    0.057668
     24          1           0        1.866311    0.396276    1.447002
     25          1           0        1.214629    1.757322    0.817117
     26          8           0        3.427617   -0.621346   -2.076907
     27          1           0        3.237164   -1.373360   -2.648576
     28          8           0        1.368870   -0.982824   -1.348236
     29          8           0       -0.105295    3.202486    1.450133
     30          8           0        2.285395   -0.747790    2.949036
     31          1           0       -0.047086    3.462670    2.368823
     32          1           0        1.648481   -1.418516    2.673714
     33          1           0        3.128029   -1.189286    3.034402
     34          1           0       -0.203654    4.013492    0.952571
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517495   0.000000
     3  C    2.548753   1.524734   0.000000
     4  H    3.465995   2.136473   1.084182   0.000000
     5  H    2.812422   2.168116   1.085885   1.764704   0.000000
     6  H    2.856379   2.181055   1.085550   1.744297   1.763945
     7  N    2.411591   1.468281   2.493434   2.700302   2.800106
     8  H    2.083420   1.088755   2.145969   2.485015   3.056028
     9  H    3.223700   2.060135   2.969061   2.832890   3.466282
    10  H    2.943591   2.050575   2.508123   2.622700   2.461275
    11  O    1.303963   2.443523   2.958687   3.981546   3.203111
    12  H    1.905601   2.485151   2.588593   3.563484   2.976637
    13  O    1.219032   2.393675   3.579363   4.420308   3.665552
    14  Cu   2.776724   2.923397   4.213139   4.665849   4.305185
    15  Cl   4.132535   4.339380   5.026667   5.483543   4.560085
    16  C    4.994836   5.414220   6.848302   7.276578   7.030460
    17  C    5.355497   5.351455   6.748836   6.955901   7.036551
    18  C    5.688784   5.597826   7.045372   7.190617   7.541964
    19  H    6.276447   5.935072   7.290682   7.274913   7.837261
    20  H    4.929280   4.869856   6.342432   6.540334   6.927106
    21  H    6.443699   6.511930   7.993568   8.195500   8.486553
    22  N    4.599145   4.323591   5.589686   5.708316   5.824963
    23  H    6.358475   6.316491   7.657501   7.807589   7.884140
    24  H    5.203462   4.878267   5.989071   6.049640   6.079537
    25  H    4.745110   4.178532   5.384890   5.339233   5.760800
    26  O    6.087887   6.631150   8.083973   8.545100   8.265219
    27  H    6.103291   6.850062   8.279078   8.845226   8.401618
    28  O    4.016375   4.646990   6.031050   6.590053   6.121931
    29  O    5.013694   3.900883   4.748706   4.334768   5.348364
    30  O    6.390060   6.077378   6.901965   6.923081   6.718173
    31  H    5.741114   4.532723   5.165180   4.597622   5.686494
    32  H    5.824008   5.642206   6.415883   6.549190   6.124354
    33  H    7.145576   6.942280   7.804962   7.861932   7.593603
    34  H    5.349704   4.241968   5.095083   4.655011   5.834730
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438336   0.000000
     8  H    2.474112   2.078422   0.000000
     9  H    3.872706   1.015816   2.219087   0.000000
    10  H    3.571247   1.011530   2.873300   1.630353   0.000000
    11  O    2.784626   3.632241   2.776566   4.391879   4.086885
    12  H    2.099398   3.875050   2.681947   4.529760   4.288905
    13  O    4.033902   2.638495   2.942321   3.482133   3.151182
    14  Cu   5.022896   2.032251   3.411108   2.580282   2.494278
    15  Cl   5.935038   3.404775   5.219560   4.115341   3.021065
    16  C    7.546383   4.625282   5.554781   4.818383   5.170147
    17  C    7.530878   4.341389   5.374502   4.223387   4.893624
    18  C    7.699415   4.822417   5.316763   4.509636   5.571216
    19  H    7.980324   5.068454   5.589419   4.551984   5.771404
    20  H    6.895730   4.331851   4.468949   4.055521   5.200994
    21  H    8.595949   5.818342   6.203723   5.562217   6.576914
    22  N    6.471154   3.105581   4.491569   2.960688   3.539414
    23  H    8.492108   5.194227   6.383750   5.030960   5.623845
    24  H    6.952145   3.517092   5.194163   3.405704   3.677418
    25  H    6.253436   2.975835   4.177134   2.506894   3.485585
    26  O    8.732063   5.913641   6.717938   6.094063   6.463679
    27  H    8.866124   6.267060   6.992934   6.578296   6.797501
    28  O    6.692864   4.010092   4.940067   4.441718   4.510784
    29  O    5.546627   2.963507   3.643655   1.986279   3.443409
    30  O    7.944649   4.660294   6.622911   4.689818   4.400844
    31  H    6.008475   3.519643   4.370479   2.553454   3.767827
    32  H    7.443306   4.301818   6.307784   4.534313   3.956311
    33  H    8.836898   5.549292   7.481678   5.598978   5.314148
    34  H    5.754203   3.574701   3.740736   2.601146   4.179510
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959478   0.000000
    13  O    2.168837   2.994365   0.000000
    14  Cu   4.026954   4.671546   2.034520   0.000000
    15  Cl   5.189626   5.826940   3.421292   2.470274   0.000000
    16  C    6.018215   6.793197   3.980921   2.756505   4.209404
    17  C    6.512103   7.147742   4.570589   2.908762   4.529318
    18  C    6.734054   7.275957   5.093327   3.774199   5.814595
    19  H    7.364327   7.810828   5.814689   4.356164   6.316196
    20  H    5.887446   6.384664   4.462516   3.488904   5.796293
    21  H    7.401811   7.992531   5.764878   4.600193   6.559986
    22  N    5.862813   6.406921   3.983435   2.039077   3.597993
    23  H    7.536205   8.182339   5.533618   3.768265   4.954163
    24  H    6.492257   7.036174   4.562390   2.528487   3.309153
    25  H    5.999099   6.413001   4.368260   2.579805   4.285075
    26  O    6.997200   7.813196   5.026717   4.025638   5.258123
    27  H    6.888592   7.759555   4.977979   4.310168   5.366844
    28  O    4.996434   5.824198   2.903861   2.024132   3.421634
    29  O    6.147141   6.255252   5.138242   3.833047   5.475003
    30  O    7.653597   8.201586   5.722833   3.819148   3.189019
    31  H    6.881380   6.942778   5.889421   4.493749   5.806055
    32  H    7.043504   7.621104   5.126695   3.387267   2.283140
    33  H    8.388976   8.990094   6.379762   4.505760   3.740673
    34  H    6.378824   6.419252   5.560916   4.454770   6.307858
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506743   0.000000
    18  C    2.480904   1.527405   0.000000
    19  H    3.418089   2.143799   1.084622   0.000000
    20  H    2.755275   2.167664   1.086237   1.765273   0.000000
    21  H    2.713669   2.160679   1.083738   1.759102   1.765747
    22  N    2.398843   1.467729   2.481739   2.749020   2.725491
    23  H    2.107090   1.086097   2.145708   2.462367   3.054221
    24  H    2.912431   2.052050   3.279119   3.409641   3.690543
    25  H    3.223772   2.062831   2.494257   2.416237   2.622522
    26  O    1.300185   2.369438   3.002975   3.955021   3.428714
    27  H    1.876105   3.215504   3.835586   4.839972   4.089228
    28  O    1.222810   2.395836   3.339395   4.264135   3.272916
    29  O    5.152702   4.039787   3.943059   3.516076   3.728362
    30  O    4.287359   3.738104   5.095727   5.164881   5.602033
    31  H    5.839686   4.644629   4.654083   4.100888   4.576707
    32  H    4.203133   3.948870   5.367548   5.589861   5.736073
    33  H    4.491124   4.042903   5.446484   5.541538   6.074629
    34  H    5.563792   4.441277   4.005188   3.487511   3.676753
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416487   0.000000
    23  H    2.480192   2.113630   0.000000
    24  H    4.126757   1.019111   2.227677   0.000000
    25  H    3.550085   1.014151   2.670622   1.635204   0.000000
    26  O    2.736639   3.575746   2.543557   3.986372   4.350949
    27  H    3.546742   4.266314   3.458684   4.667399   5.089485
    28  O    3.727949   2.648254   3.137131   3.156378   3.495847
    29  O    4.998829   3.013513   4.630616   3.429586   2.057039
    30  O    5.816572   2.936558   3.502584   1.934069   3.459364
    31  H    5.693578   3.554609   5.075639   3.730096   2.628293
    32  H    6.100526   3.063881   3.906332   2.201305   3.704204
    33  H    6.028272   3.550401   3.582577   2.574058   4.154509
    34  H    4.991032   3.649768   5.066132   4.196841   2.668367
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963641   0.000000
    28  O    2.213609   2.309529   0.000000
    29  O    6.288336   6.993556   5.246033   0.000000
    30  O    5.155653   5.712308   4.400205   4.854564   0.000000
    31  H    6.965433   7.703751   5.965222   0.956595   4.848205
    32  H    5.135095   5.554524   4.055132   5.091811   0.965057
    33  H    5.151484   5.687006   4.727027   5.679080   0.955111
    34  H    6.621601   7.336599   5.720990   0.956543   5.731584
                   31         32         33         34
    31  H    0.000000
    32  H    5.176281   0.000000
    33  H    5.671424   1.540033   0.000000
    34  H    1.527641   5.991616   6.519436   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.96D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.582015   -0.756695   -0.931743
      2          6           0       -2.744641    0.661830   -0.417805
      3          6           0       -4.063052    0.906330    0.308022
      4          1           0       -4.085151    1.933220    0.655097
      5          1           0       -4.168843    0.245250    1.162965
      6          1           0       -4.921593    0.772444   -0.342669
      7          7           0       -1.572622    0.974863    0.409377
      8          1           0       -2.702365    1.289181   -1.306642
      9          1           0       -1.278879    1.936902    0.267681
     10          1           0       -1.800465    0.875463    1.389887
     11          8           0       -3.568495   -1.336968   -1.556610
     12          1           0       -4.358977   -0.796725   -1.618852
     13          8           0       -1.532298   -1.364463   -0.810287
     14         29           0       -0.037702   -0.318281    0.090247
     15         17           0       -0.085306   -1.443321    2.288945
     16          6           0        2.410140   -0.867892   -1.051821
     17          6           0        2.596724    0.594214   -0.739238
     18          6           0        2.563282    1.405659   -2.032839
     19          1           0        2.742638    2.450193   -1.802219
     20          1           0        1.597895    1.315821   -2.522603
     21          1           0        3.335608    1.067452   -2.713733
     22          7           0        1.524608    0.988839    0.182211
     23          1           0        3.569970    0.708418   -0.270881
     24          1           0        1.867368    0.969462    1.141756
     25          1           0        1.213288    1.935960   -0.003649
     26          8           0        3.427613   -1.440960   -1.623505
     27          1           0        3.237828   -2.364334   -1.823418
     28          8           0        1.369906   -1.462543   -0.807758
     29          8           0       -0.108251    3.511927   -0.039285
     30          8           0        2.289161    0.568077    2.986100
     31          1           0       -0.049758    4.136159    0.683202
     32          1           0        1.653012   -0.156791    3.020944
     33          1           0        3.132487    0.204903    3.249053
     34          1           0       -0.208126    4.036449   -0.832933
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4505774      0.2635145      0.2623241
 Leave Link  202 at Mon Jun  7 23:14:23 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.7334865701 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2688
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     170
 GePol: Fraction of low-weight points (<1% of avg)   =       6.32%
 GePol: Cavity surface area                          =    349.647 Ang**2
 GePol: Cavity volume                                =    359.763 Ang**3
 Leave Link  301 at Mon Jun  7 23:14:23 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.28D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.82D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   442   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Mon Jun  7 23:14:24 2021, MaxMem=  4294967296 cpu:        25.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jun  7 23:14:25 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.977308    0.211820   -0.000633   -0.000730 Ang=  24.46 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97962734978    
 Leave Link  401 at Mon Jun  7 23:14:30 2021, MaxMem=  4294967296 cpu:        65.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21676032.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.77D-15 for   2687.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.10D-15 for   2404   1452.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   2687.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.06D-09 for   2078   2040.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    136.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.95D-15 for   1561    372.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    328.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.17D-16 for   2646   2498.
 E= -2900.40633086462    
 DIIS: error= 2.17D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40633086462     IErMin= 1 ErrMin= 2.17D-03
 ErrMax= 2.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 1.55D-02
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 GapD=    0.448 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.35D-03 MaxDP=1.72D-01              OVMax= 1.26D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.33D-03    CP:  1.00D+00
 E= -2900.40866041320     Delta-E=       -0.002329548577 Rises=F Damp=F
 DIIS: error= 2.78D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40866041320     IErMin= 2 ErrMin= 2.78D-04
 ErrMax= 2.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 1.55D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03
 Coeff-Com: -0.554D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.552D-01 0.106D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.47D-04 MaxDP=1.27D-02 DE=-2.33D-03 OVMax= 2.89D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.46D-04    CP:  1.00D+00  1.01D+00
 E= -2900.40874013419     Delta-E=       -0.000079720985 Rises=F Damp=F
 DIIS: error= 9.51D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40874013419     IErMin= 3 ErrMin= 9.51D-05
 ErrMax= 9.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 1.72D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-01 0.844D-01 0.927D+00
 Coeff:     -0.116D-01 0.844D-01 0.927D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.03D-05 MaxDP=2.74D-03 DE=-7.97D-05 OVMax= 6.46D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.64D-05    CP:  1.00D+00  1.01D+00  1.06D+00
 E= -2900.40874360138     Delta-E=       -0.000003467198 Rises=F Damp=F
 DIIS: error= 5.99D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40874360138     IErMin= 4 ErrMin= 5.99D-05
 ErrMax= 5.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.82D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-02-0.103D+00 0.512D+00 0.589D+00
 Coeff:      0.138D-02-0.103D+00 0.512D+00 0.589D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=4.12D-03 DE=-3.47D-06 OVMax= 4.19D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  1.00D+00  1.01D+00  1.11D+00  7.56D-01
 E= -2900.40874681096     Delta-E=       -0.000003209578 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40874681096     IErMin= 5 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-07 BMatP= 1.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.925D-03-0.413D-01 0.152D+00 0.210D+00 0.678D+00
 Coeff:      0.925D-03-0.413D-01 0.152D+00 0.210D+00 0.678D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=2.35D-03 DE=-3.21D-06 OVMax= 3.74D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.38D-06    CP:  1.00D+00  1.01D+00  1.13D+00  7.82D-01  8.83D-01
 E= -2900.40874723057     Delta-E=       -0.000000419604 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40874723057     IErMin= 6 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 5.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.823D-04 0.174D-01-0.110D+00-0.113D+00 0.259D+00 0.947D+00
 Coeff:     -0.823D-04 0.174D-01-0.110D+00-0.113D+00 0.259D+00 0.947D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.86D-06 MaxDP=1.24D-03 DE=-4.20D-07 OVMax= 5.81D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.04D-06    CP:  1.00D+00  1.01D+00  1.14D+00  8.23D-01  1.28D+00
                    CP:  1.74D+00
 E= -2900.40874775946     Delta-E=       -0.000000528890 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40874775946     IErMin= 7 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 3.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-03 0.180D-01-0.552D-01-0.846D-01-0.384D+00-0.114D+00
 Coeff-Com:  0.162D+01
 Coeff:     -0.438D-03 0.180D-01-0.552D-01-0.846D-01-0.384D+00-0.114D+00
 Coeff:      0.162D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=2.44D-03 DE=-5.29D-07 OVMax= 9.67D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.00D-06    CP:  1.00D+00  1.02D+00  1.13D+00  9.13D-01  1.80D+00
                    CP:  3.00D+00  1.79D+00
 E= -2900.40874846515     Delta-E=       -0.000000705695 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40874846515     IErMin= 8 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 2.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-03-0.494D-02 0.645D-01 0.510D-01-0.439D+00-0.933D+00
 Coeff-Com:  0.885D+00 0.138D+01
 Coeff:     -0.186D-03-0.494D-02 0.645D-01 0.510D-01-0.439D+00-0.933D+00
 Coeff:      0.885D+00 0.138D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.88D-05 MaxDP=2.63D-03 DE=-7.06D-07 OVMax= 1.34D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.00D-05    CP:  1.00D+00  1.02D+00  1.15D+00  9.97D-01  2.56D+00
                    CP:  3.00D+00  3.00D+00  1.98D+00
 E= -2900.40874914684     Delta-E=       -0.000000681685 Rises=F Damp=F
 DIIS: error= 6.10D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40874914684     IErMin= 9 ErrMin= 6.10D-06
 ErrMax= 6.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-08 BMatP= 1.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-03-0.195D-01 0.101D+00 0.113D+00-0.563D-01-0.698D+00
 Coeff-Com: -0.602D+00 0.112D+01 0.105D+01
 Coeff:      0.214D-03-0.195D-01 0.101D+00 0.113D+00-0.563D-01-0.698D+00
 Coeff:     -0.602D+00 0.112D+01 0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.78D-03 DE=-6.82D-07 OVMax= 1.38D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.05D-06    CP:  1.00D+00  1.03D+00  1.17D+00  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2900.40874948694     Delta-E=       -0.000000340107 Rises=F Damp=F
 DIIS: error= 2.74D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40874948694     IErMin=10 ErrMin= 2.74D-06
 ErrMax= 2.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 7.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-03-0.594D-02 0.196D-01 0.280D-01 0.968D-01-0.147D-01
 Coeff-Com: -0.465D+00 0.769D-01 0.385D+00 0.879D+00
 Coeff:      0.128D-03-0.594D-02 0.196D-01 0.280D-01 0.968D-01-0.147D-01
 Coeff:     -0.465D+00 0.769D-01 0.385D+00 0.879D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.02D-06 MaxDP=7.91D-04 DE=-3.40D-07 OVMax= 3.66D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.54D-06    CP:  1.00D+00  1.03D+00  1.17D+00  1.14D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00  1.49D+00
 E= -2900.40874951617     Delta-E=       -0.000000029223 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40874951617     IErMin=11 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 1.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.494D-05 0.233D-02-0.154D-01-0.156D-01 0.446D-01 0.147D+00
 Coeff-Com: -0.922D-02-0.236D+00-0.100D+00 0.281D+00 0.901D+00
 Coeff:     -0.494D-05 0.233D-02-0.154D-01-0.156D-01 0.446D-01 0.147D+00
 Coeff:     -0.922D-02-0.236D+00-0.100D+00 0.281D+00 0.901D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=2.13D-04 DE=-2.92D-08 OVMax= 7.91D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.63D-07    CP:  1.00D+00  1.03D+00  1.17D+00  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.60D+00
                    CP:  1.27D+00
 E= -2900.40874952059     Delta-E=       -0.000000004421 Rises=F Damp=F
 DIIS: error= 1.37D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40874952059     IErMin=12 ErrMin= 1.37D-06
 ErrMax= 1.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-04 0.981D-03-0.434D-02-0.542D-02-0.225D-02 0.229D-01
 Coeff-Com:  0.525D-01-0.563D-01-0.463D-01-0.535D-01 0.169D+00 0.923D+00
 Coeff:     -0.137D-04 0.981D-03-0.434D-02-0.542D-02-0.225D-02 0.229D-01
 Coeff:      0.525D-01-0.563D-01-0.463D-01-0.535D-01 0.169D+00 0.923D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.84D-07 MaxDP=6.31D-05 DE=-4.42D-09 OVMax= 2.59D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.39D-07    CP:  1.00D+00  1.03D+00  1.18D+00  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00  1.62D+00
                    CP:  1.32D+00  1.33D+00
 E= -2900.40874952238     Delta-E=       -0.000000001794 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40874952238     IErMin=13 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-10 BMatP= 1.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.612D-05-0.207D-02 0.133D-01 0.133D-01-0.363D-01-0.124D+00
 Coeff-Com:  0.235D-02 0.198D+00 0.899D-01-0.221D+00-0.767D+00-0.178D+00
 Coeff-Com:  0.201D+01
 Coeff:      0.612D-05-0.207D-02 0.133D-01 0.133D-01-0.363D-01-0.124D+00
 Coeff:      0.235D-02 0.198D+00 0.899D-01-0.221D+00-0.767D+00-0.178D+00
 Coeff:      0.201D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.55D-04 DE=-1.79D-09 OVMax= 5.68D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.45D-07    CP:  1.00D+00  1.03D+00  1.18D+00  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00  1.63D+00
                    CP:  1.45D+00  2.60D+00  2.83D+00
 E= -2900.40874952626     Delta-E=       -0.000000003874 Rises=F Damp=F
 DIIS: error= 8.57D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40874952626     IErMin=14 ErrMin= 8.57D-07
 ErrMax= 8.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-10 BMatP= 8.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-04-0.149D-02 0.729D-02 0.847D-02-0.496D-02-0.452D-01
 Coeff-Com: -0.686D-01 0.116D+00 0.554D-01 0.361D-01-0.365D+00-0.111D+01
 Coeff-Com:  0.428D+00 0.194D+01
 Coeff:      0.162D-04-0.149D-02 0.729D-02 0.847D-02-0.496D-02-0.452D-01
 Coeff:     -0.686D-01 0.116D+00 0.554D-01 0.361D-01-0.365D+00-0.111D+01
 Coeff:      0.428D+00 0.194D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.77D-06 MaxDP=2.49D-04 DE=-3.87D-09 OVMax= 8.96D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  1.00D+00  1.03D+00  1.17D+00  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.87D+00  1.62D+00
                    CP:  1.68D+00  3.00D+00  3.00D+00  2.88D+00
 E= -2900.40874953034     Delta-E=       -0.000000004087 Rises=F Damp=F
 DIIS: error= 3.98D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40874953034     IErMin=15 ErrMin= 3.98D-07
 ErrMax= 3.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 5.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-07 0.850D-03-0.589D-02-0.551D-02 0.198D-01 0.617D-01
 Coeff-Com: -0.205D-01-0.830D-01-0.400D-01 0.132D+00 0.347D+00-0.162D+00
 Coeff-Com: -0.987D+00 0.378D+00 0.136D+01
 Coeff:      0.190D-07 0.850D-03-0.589D-02-0.551D-02 0.198D-01 0.617D-01
 Coeff:     -0.205D-01-0.830D-01-0.400D-01 0.132D+00 0.347D+00-0.162D+00
 Coeff:     -0.987D+00 0.378D+00 0.136D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.67D-04 DE=-4.09D-09 OVMax= 5.87D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.88D-07    CP:  1.00D+00  1.03D+00  1.18D+00  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.90D+00  1.62D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
 E= -2900.40874953128     Delta-E=       -0.000000000940 Rises=F Damp=F
 DIIS: error= 8.16D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40874953128     IErMin=16 ErrMin= 8.16D-08
 ErrMax= 8.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-11 BMatP= 1.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.289D-05 0.656D-03-0.398D-02-0.400D-02 0.973D-02 0.365D-01
 Coeff-Com:  0.229D-02-0.571D-01-0.302D-01 0.547D-01 0.226D+00 0.128D+00
 Coeff-Com: -0.527D+00-0.192D+00 0.636D+00 0.720D+00
 Coeff:     -0.289D-05 0.656D-03-0.398D-02-0.400D-02 0.973D-02 0.365D-01
 Coeff:      0.229D-02-0.571D-01-0.302D-01 0.547D-01 0.226D+00 0.128D+00
 Coeff:     -0.527D+00-0.192D+00 0.636D+00 0.720D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=3.31D-05 DE=-9.40D-10 OVMax= 1.16D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.30D-08    CP:  1.00D+00  1.03D+00  1.18D+00  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.62D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.24D+00
 E= -2900.40874953123     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 3.14D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2900.40874953128     IErMin=17 ErrMin= 3.14D-08
 ErrMax= 3.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-12 BMatP= 3.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.950D-06 0.143D-04 0.779D-04-0.989D-05-0.174D-02-0.235D-02
 Coeff-Com:  0.501D-02 0.288D-02-0.285D-02-0.114D-01-0.825D-02 0.846D-01
 Coeff-Com:  0.599D-01-0.158D+00-0.112D+00 0.235D+00 0.910D+00
 Coeff:     -0.950D-06 0.143D-04 0.779D-04-0.989D-05-0.174D-02-0.235D-02
 Coeff:      0.501D-02 0.288D-02-0.285D-02-0.114D-01-0.825D-02 0.846D-01
 Coeff:      0.599D-01-0.158D+00-0.112D+00 0.235D+00 0.910D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.95D-08 MaxDP=1.51D-05 DE= 5.18D-11 OVMax= 2.71D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.45D-08    CP:  1.00D+00  1.03D+00  1.18D+00  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.62D+00
                    CP:  1.81D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.35D+00  1.54D+00
 E= -2900.40874953137     Delta-E=       -0.000000000143 Rises=F Damp=F
 DIIS: error= 1.55D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40874953137     IErMin=18 ErrMin= 1.55D-08
 ErrMax= 1.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 6.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-06-0.133D-03 0.859D-03 0.838D-03-0.276D-02-0.841D-02
 Coeff-Com:  0.124D-02 0.137D-01 0.444D-02-0.156D-01-0.508D-01 0.512D-02
 Coeff-Com:  0.132D+00-0.195D-01-0.170D+00-0.659D-01 0.310D+00 0.865D+00
 Coeff:      0.261D-06-0.133D-03 0.859D-03 0.838D-03-0.276D-02-0.841D-02
 Coeff:      0.124D-02 0.137D-01 0.444D-02-0.156D-01-0.508D-01 0.512D-02
 Coeff:      0.132D+00-0.195D-01-0.170D+00-0.659D-01 0.310D+00 0.865D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.41D-08 MaxDP=5.70D-06 DE=-1.43D-10 OVMax= 6.62D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.03D+00  1.18D+00  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.62D+00
                    CP:  1.81D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.38D+00  1.74D+00  1.29D+00
 E= -2900.40874953136     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 9.94D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2900.40874953137     IErMin=19 ErrMin= 9.94D-09
 ErrMax= 9.94D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-13 BMatP= 1.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-06-0.505D-04 0.293D-03 0.306D-03-0.638D-03-0.249D-02
 Coeff-Com: -0.694D-03 0.448D-02 0.203D-02-0.321D-02-0.165D-01-0.162D-01
 Coeff-Com:  0.353D-01 0.249D-01-0.359D-01-0.693D-01-0.768D-01 0.310D+00
 Coeff-Com:  0.844D+00
 Coeff:      0.283D-06-0.505D-04 0.293D-03 0.306D-03-0.638D-03-0.249D-02
 Coeff:     -0.694D-03 0.448D-02 0.203D-02-0.321D-02-0.165D-01-0.162D-01
 Coeff:      0.353D-01 0.249D-01-0.359D-01-0.693D-01-0.768D-01 0.310D+00
 Coeff:      0.844D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=3.50D-06 DE= 1.36D-11 OVMax= 3.18D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.02D-09    CP:  1.00D+00  1.03D+00  1.18D+00  1.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.62D+00
                    CP:  1.81D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.40D+00  1.79D+00  1.40D+00  1.39D+00
 E= -2900.40874953124     Delta-E=        0.000000000117 Rises=F Damp=F
 DIIS: error= 8.81D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40874953137     IErMin=20 ErrMin= 8.81D-09
 ErrMax= 8.81D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 3.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.432D-07 0.338D-04-0.220D-03-0.212D-03 0.757D-03 0.223D-02
 Coeff-Com: -0.522D-03-0.350D-02-0.110D-02 0.435D-02 0.132D-01-0.367D-02
 Coeff-Com: -0.350D-01 0.888D-02 0.462D-01 0.109D-01-0.105D+00-0.211D+00
 Coeff-Com:  0.108D+00 0.117D+01
 Coeff:     -0.432D-07 0.338D-04-0.220D-03-0.212D-03 0.757D-03 0.223D-02
 Coeff:     -0.522D-03-0.350D-02-0.110D-02 0.435D-02 0.132D-01-0.367D-02
 Coeff:     -0.350D-01 0.888D-02 0.462D-01 0.109D-01-0.105D+00-0.211D+00
 Coeff:      0.108D+00 0.117D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.83D-09 MaxDP=1.04D-06 DE= 1.17D-10 OVMax= 4.05D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40874953128     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 7.24D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40874953137     IErMin=20 ErrMin= 7.24D-09
 ErrMax= 7.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-14 BMatP= 1.62D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-04-0.979D-04-0.102D-03 0.232D-03 0.836D-03 0.245D-03
 Coeff-Com: -0.161D-02-0.605D-03 0.114D-02 0.568D-02 0.540D-02-0.127D-01
 Coeff-Com: -0.762D-02 0.120D-01 0.249D-01 0.272D-01-0.110D+00-0.322D+00
 Coeff-Com:  0.687D-02 0.137D+01
 Coeff:      0.161D-04-0.979D-04-0.102D-03 0.232D-03 0.836D-03 0.245D-03
 Coeff:     -0.161D-02-0.605D-03 0.114D-02 0.568D-02 0.540D-02-0.127D-01
 Coeff:     -0.762D-02 0.120D-01 0.249D-01 0.272D-01-0.110D+00-0.322D+00
 Coeff:      0.687D-02 0.137D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.11D-08 MaxDP=7.13D-06 DE=-3.37D-11 OVMax= 4.62D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.92D-08    CP:  1.00D+00
 E= -2900.40874953139     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 5.70D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2900.40874953139     IErMin=20 ErrMin= 5.70D-09
 ErrMax= 5.70D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-14 BMatP= 9.96D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-04 0.329D-05-0.299D-03-0.522D-03 0.730D-03 0.666D-03
 Coeff-Com: -0.961D-04-0.185D-02-0.322D-02 0.676D-02 0.120D-01-0.108D-01
 Coeff-Com: -0.218D-01 0.384D-02 0.808D-01 0.124D+00-0.160D+00-0.968D+00
 Coeff-Com:  0.699D-01 0.187D+01
 Coeff:      0.186D-04 0.329D-05-0.299D-03-0.522D-03 0.730D-03 0.666D-03
 Coeff:     -0.961D-04-0.185D-02-0.322D-02 0.676D-02 0.120D-01-0.108D-01
 Coeff:     -0.218D-01 0.384D-02 0.808D-01 0.124D+00-0.160D+00-0.968D+00
 Coeff:      0.699D-01 0.187D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=3.69D-06 DE=-1.13D-10 OVMax= 7.94D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.68D-09    CP:  1.00D+00  1.64D+00
 E= -2900.40874953131     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 3.20D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40874953139     IErMin=20 ErrMin= 3.20D-09
 ErrMax= 3.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-14 BMatP= 6.13D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.90D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.20D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.55D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.62D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.70D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.846D-04 0.162D-03 0.232D-03-0.783D-03-0.567D-03 0.158D-02
 Coeff-Com:  0.141D-02-0.729D-02-0.220D-01 0.233D-01 0.150D+00 0.659D-01
 Coeff-Com: -0.691D+00-0.575D-01 0.154D+01
 Coeff:     -0.846D-04 0.162D-03 0.232D-03-0.783D-03-0.567D-03 0.158D-02
 Coeff:      0.141D-02-0.729D-02-0.220D-01 0.233D-01 0.150D+00 0.659D-01
 Coeff:     -0.691D+00-0.575D-01 0.154D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.21D-08 MaxDP=5.32D-06 DE= 7.55D-11 OVMax= 5.66D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.19D-09    CP:  1.00D+00  1.20D+00  2.41D+00
 E= -2900.40874953128     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.33D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2900.40874953139     IErMin=16 ErrMin= 1.33D-09
 ErrMax= 1.33D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-15 BMatP= 2.10D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.07D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.150D-03-0.193D-04-0.184D-02-0.110D-02 0.306D-02 0.382D-02
 Coeff-Com: -0.463D-02-0.248D-01-0.863D-02 0.109D+00 0.237D+00-0.315D+00
 Coeff-Com: -0.488D+00 0.617D+00 0.873D+00
 Coeff:      0.150D-03-0.193D-04-0.184D-02-0.110D-02 0.306D-02 0.382D-02
 Coeff:     -0.463D-02-0.248D-01-0.863D-02 0.109D+00 0.237D+00-0.315D+00
 Coeff:     -0.488D+00 0.617D+00 0.873D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.55D-09 MaxDP=7.93D-07 DE= 3.46D-11 OVMax= 2.00D-07

 Error on total polarization charges =  0.01486
 SCF Done:  E(UBHandHLYP) =  -2900.40874953     A.U. after   24 cycles
            NFock= 24  Conv=0.46D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890800295923D+03 PE=-1.074447037165D+04 EE= 3.014527839622D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon Jun  7 23:19:54 2021, MaxMem=  4294967296 cpu:      5133.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.16869441D+03


 **** Warning!!: The largest beta MO coefficient is  0.16938069D+03

 Leave Link  801 at Mon Jun  7 23:19:55 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Mon Jun  7 23:19:56 2021, MaxMem=  4294967296 cpu:        14.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jun  7 23:19:56 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jun  7 23:27:20 2021, MaxMem=  4294967296 cpu:      6978.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.81D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.55D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 7.12D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.03D-03 3.92D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.19D-05 6.99D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.75D-07 4.07D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.18D-09 2.52D-06.
     34 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.54D-11 2.25D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.15D-13 1.57D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 2.68D-15 3.32D-09.
      1 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 4.34D-16 1.87D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   750 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jun  7 23:59:29 2021, MaxMem=  4294967296 cpu:     30727.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Mon Jun  7 23:59:42 2021, MaxMem=  4294967296 cpu:       209.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jun  7 23:59:42 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  8 00:05:00 2021, MaxMem=  4294967296 cpu:      5074.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.40590952D-01 5.11996388D+00-3.59990277D+00
 Polarizability= 1.95841705D+02-8.94446065D-01 1.68765623D+02
                -2.02531162D+00-4.42331749D-01 1.62699532D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000146993    0.000116015   -0.000151831
      2        6           0.000049031    0.000237722   -0.000098600
      3        6          -0.000025268   -0.000039730   -0.000181336
      4        1          -0.000021696   -0.000001486    0.000006484
      5        1          -0.000050893    0.000036989    0.000126369
      6        1           0.000043457    0.000188927    0.000064627
      7        7          -0.000129273   -0.000220257    0.000092093
      8        1           0.000121934   -0.000070146    0.000189325
      9        1          -0.000174835   -0.000037270   -0.000077795
     10        1          -0.000009219   -0.000027424   -0.000045127
     11        8           0.000126094   -0.000026206    0.000044445
     12        1          -0.000093796   -0.000196454   -0.000024260
     13        8          -0.000158755    0.000259814   -0.000002593
     14       29           0.000093139   -0.000345725   -0.000123256
     15       17          -0.000047203    0.000029592    0.000082461
     16        6          -0.000158228   -0.000120350   -0.000025414
     17        6          -0.000038287   -0.000114332   -0.000033101
     18        6           0.000089352    0.000011560    0.000071096
     19        1           0.000031641    0.000048744   -0.000086091
     20        1           0.000019845    0.000185618   -0.000112365
     21        1          -0.000004454    0.000001197    0.000019552
     22        7           0.000146693   -0.000137912    0.000290567
     23        1           0.000062846   -0.000025756   -0.000004651
     24        1          -0.000019163    0.000047605    0.000030884
     25        1           0.000015615   -0.000049114    0.000068384
     26        8          -0.000062049   -0.000044837    0.000033962
     27        1           0.000023804    0.000012539   -0.000037854
     28        8           0.000069221    0.000265264   -0.000062175
     29        8           0.000024746    0.000010355   -0.000021696
     30        8          -0.000062071   -0.000003378   -0.000036831
     31        1           0.000033646    0.000171350    0.000051751
     32        1          -0.000040458    0.000007060    0.000023340
     33        1           0.000034638   -0.000003114    0.000009445
     34        1          -0.000037047   -0.000166861   -0.000079809
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000345725 RMS     0.000105806
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  8 00:05:01 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000386003 RMS     0.000089224
 Search for a local minimum.
 Step number   9 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .89224D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.62D-05 DEPred=-1.75D-05 R=-3.79D+00
 Trust test=-3.79D+00 RLast= 4.90D-01 DXMaxT set to 5.00D-02
 ITU= -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00001   0.00014   0.00031   0.00089   0.00163
     Eigenvalues ---    0.00239   0.00281   0.00286   0.00334   0.00345
     Eigenvalues ---    0.00350   0.00404   0.00495   0.00561   0.00616
     Eigenvalues ---    0.00743   0.00848   0.01033   0.01088   0.01153
     Eigenvalues ---    0.01233   0.01284   0.01476   0.01695   0.01970
     Eigenvalues ---    0.02221   0.02413   0.02642   0.02997   0.03025
     Eigenvalues ---    0.03298   0.03345   0.03508   0.03900   0.04054
     Eigenvalues ---    0.04098   0.04558   0.04681   0.04753   0.04805
     Eigenvalues ---    0.04827   0.04875   0.04923   0.05328   0.05552
     Eigenvalues ---    0.05701   0.05981   0.06762   0.07501   0.07605
     Eigenvalues ---    0.08392   0.08603   0.11773   0.12293   0.12822
     Eigenvalues ---    0.13339   0.13669   0.15735   0.15957   0.16403
     Eigenvalues ---    0.17078   0.17150   0.17611   0.20119   0.20943
     Eigenvalues ---    0.23632   0.25083   0.26831   0.28726   0.30013
     Eigenvalues ---    0.31117   0.31518   0.33770   0.34053   0.35990
     Eigenvalues ---    0.36011   0.36061   0.36293   0.36335   0.36471
     Eigenvalues ---    0.36955   0.37065   0.41967   0.45621   0.45699
     Eigenvalues ---    0.47148   0.50353   0.51091   0.52215   0.55232
     Eigenvalues ---    0.56020   0.57223   0.57929   0.58083   0.78667
     Eigenvalues ---    0.81961
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7
 RFO step:  Lambda=-1.74389861D-05.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.83D-04 SmlDif=  1.00D-05
 RMS Error=  0.4123898053D-02 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.23805    0.70666    0.05529
 Iteration  1 RMS(Cart)=  0.02943957 RMS(Int)=  0.00065074
 Iteration  2 RMS(Cart)=  0.00078100 RMS(Int)=  0.00005776
 Iteration  3 RMS(Cart)=  0.00000062 RMS(Int)=  0.00005775
 ITry= 1 IFail=0 DXMaxC= 2.20D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86765   0.00019   0.00014  -0.00025  -0.00013   2.86752
    R2        2.46413   0.00000  -0.00011   0.00006  -0.00005   2.46408
    R3        2.30364  -0.00016   0.00001  -0.00016  -0.00016   2.30348
    R4        2.88133   0.00006  -0.00002  -0.00026  -0.00028   2.88105
    R5        2.77465  -0.00010  -0.00017   0.00018   0.00000   2.77465
    R6        2.05745  -0.00016   0.00008  -0.00017  -0.00010   2.05735
    R7        2.04881   0.00000   0.00005  -0.00003   0.00003   2.04883
    R8        2.05203   0.00005   0.00002  -0.00002   0.00000   2.05202
    R9        2.05139  -0.00005  -0.00004  -0.00004  -0.00009   2.05131
   R10        1.91961  -0.00006  -0.00017   0.00003  -0.00021   1.91941
   R11        1.91151  -0.00002   0.00002  -0.00012  -0.00010   1.91141
   R12        3.84040   0.00002   0.00067  -0.00076  -0.00013   3.84027
   R13        3.75352   0.00006   0.00353  -0.00217   0.00131   3.75483
   R14        1.81315  -0.00004   0.00005  -0.00006  -0.00001   1.81314
   R15        3.84469  -0.00010  -0.00130   0.00090  -0.00039   3.84430
   R16        4.66814   0.00003   0.00299  -0.00043   0.00256   4.67070
   R17        3.85330   0.00017  -0.00022   0.00130   0.00114   3.85444
   R18        3.82505  -0.00005  -0.00192  -0.00098  -0.00292   3.82213
   R19        2.84733   0.00001   0.00018  -0.00035  -0.00016   2.84718
   R20        2.45699  -0.00002   0.00002  -0.00002  -0.00001   2.45699
   R21        2.31078  -0.00020   0.00001  -0.00019  -0.00018   2.31059
   R22        2.88638   0.00031  -0.00011   0.00009  -0.00002   2.88636
   R23        2.77361   0.00021   0.00023   0.00017   0.00041   2.77401
   R24        2.05243   0.00005   0.00010  -0.00004   0.00006   2.05248
   R25        2.04964  -0.00001   0.00003  -0.00011  -0.00008   2.04956
   R26        2.05269   0.00007   0.00003  -0.00005  -0.00002   2.05267
   R27        2.04797  -0.00002  -0.00004  -0.00002  -0.00006   2.04791
   R28        1.92584  -0.00004  -0.00010  -0.00005  -0.00014   1.92570
   R29        1.91647  -0.00002   0.00006  -0.00012  -0.00001   1.91646
   R30        3.65486  -0.00004  -0.00119   0.00128   0.00009   3.65495
   R31        3.88724   0.00003  -0.00093   0.00271   0.00183   3.88907
   R32        1.82102   0.00000  -0.00003   0.00003   0.00001   1.82102
   R33        1.80770   0.00009  -0.00001   0.00002   0.00002   1.80772
   R34        1.80760  -0.00009  -0.00003   0.00002  -0.00001   1.80760
   R35        1.82369   0.00000   0.00014  -0.00012   0.00002   1.82371
   R36        1.80490   0.00004   0.00004  -0.00003   0.00001   1.80491
    A1        2.09117   0.00039   0.00119  -0.00033   0.00086   2.09203
    A2        2.12303  -0.00004  -0.00079   0.00020  -0.00060   2.12243
    A3        2.06841  -0.00034  -0.00043   0.00014  -0.00029   2.06812
    A4        1.98645   0.00016   0.00186  -0.00067   0.00122   1.98766
    A5        1.88026  -0.00010  -0.00083   0.00087   0.00003   1.88029
    A6        1.83173   0.00004  -0.00073   0.00018  -0.00057   1.83116
    A7        1.96908  -0.00002   0.00065  -0.00006   0.00057   1.96965
    A8        1.90689  -0.00006  -0.00046  -0.00009  -0.00055   1.90634
    A9        1.88187  -0.00003  -0.00070  -0.00020  -0.00089   1.88098
   A10        1.89853  -0.00002  -0.00043   0.00009  -0.00034   1.89819
   A11        1.94058   0.00016   0.00087  -0.00013   0.00075   1.94132
   A12        1.95923   0.00000  -0.00011  -0.00048  -0.00059   1.95864
   A13        1.89927  -0.00009  -0.00039   0.00014  -0.00024   1.89902
   A14        1.86772  -0.00007  -0.00096   0.00041  -0.00056   1.86717
   A15        1.89631   0.00001   0.00093   0.00001   0.00094   1.89725
   A16        1.93280  -0.00014  -0.00190  -0.00092  -0.00290   1.92990
   A17        1.92340   0.00002   0.00062   0.00007   0.00065   1.92405
   A18        1.95925   0.00009  -0.00060   0.00034  -0.00018   1.95907
   A19        1.86859   0.00006   0.00143   0.00061   0.00217   1.87076
   A20        1.94155  -0.00002   0.00042  -0.00132  -0.00101   1.94054
   A21        1.83363   0.00000   0.00028   0.00136   0.00166   1.83528
   A22        2.80220  -0.00004  -0.00633   0.00301  -0.00359   2.79860
   A23        1.98646   0.00028   0.00096   0.00002   0.00099   1.98745
   A24        2.00459   0.00012   0.00075  -0.00025   0.00055   2.00514
   A25        1.41200  -0.00007  -0.00046   0.00046  -0.00004   1.41195
   A26        1.70669  -0.00006  -0.00101  -0.00095  -0.00187   1.70482
   A27        1.73524   0.00006   0.00056  -0.00064  -0.00008   1.73516
   A28        2.83915  -0.00007  -0.00180   0.00385   0.00196   2.84112
   A29        1.71694   0.00007  -0.00307   0.00281  -0.00026   1.71668
   A30        2.72002  -0.00008   0.00692  -0.00600   0.00103   2.72105
   A31        1.59460   0.00002   0.00000   0.00022   0.00022   1.59482
   A32        1.84063   0.00001  -0.00372   0.00321  -0.00061   1.84002
   A33        1.72219   0.00013   0.00256  -0.00281  -0.00026   1.72193
   A34        1.41980  -0.00006   0.00126  -0.00023   0.00105   1.42085
   A35        2.00646  -0.00001  -0.00034   0.00010  -0.00025   2.00621
   A36        2.13629   0.00003   0.00039   0.00017   0.00058   2.13686
   A37        2.14021  -0.00002  -0.00005  -0.00026  -0.00032   2.13989
   A38        1.91464  -0.00005   0.00079  -0.00046   0.00035   1.91499
   A39        1.87621  -0.00008   0.00096   0.00022   0.00118   1.87739
   A40        1.87807   0.00006  -0.00093  -0.00014  -0.00109   1.87698
   A41        1.95290   0.00019  -0.00031   0.00040   0.00007   1.95297
   A42        1.90602  -0.00012  -0.00022   0.00028   0.00006   1.90608
   A43        1.93431  -0.00001  -0.00028  -0.00033  -0.00059   1.93372
   A44        1.90490   0.00011  -0.00019   0.00044   0.00025   1.90515
   A45        1.93626   0.00029  -0.00020  -0.00024  -0.00044   1.93582
   A46        1.92913  -0.00007   0.00031  -0.00012   0.00020   1.92933
   A47        1.89915  -0.00016  -0.00013   0.00005  -0.00008   1.89907
   A48        1.89261  -0.00007   0.00006   0.00005   0.00012   1.89272
   A49        1.90104  -0.00012   0.00015  -0.00018  -0.00003   1.90101
   A50        1.93799  -0.00002   0.00059   0.00050   0.00104   1.93903
   A51        1.86290   0.00004   0.00142  -0.00075   0.00063   1.86353
   A52        1.93392  -0.00007  -0.00266   0.00040  -0.00214   1.93178
   A53        1.91806   0.00004   0.00034   0.00001   0.00040   1.91846
   A54        1.93936  -0.00001  -0.00077  -0.00016  -0.00088   1.93847
   A55        1.86874   0.00002   0.00121  -0.00004   0.00104   1.86978
   A56        2.72851  -0.00003   0.00671  -0.00238   0.00435   2.73286
   A57        1.93846   0.00008   0.00038  -0.00036   0.00002   1.93848
   A58        1.98802   0.00013   0.00030   0.00085   0.00113   1.98915
   A59        1.33712   0.00008   0.00119  -0.00040   0.00082   1.33794
   A60        2.02279   0.00011   0.02241   0.00220   0.02475   2.04754
   A61        2.09613  -0.00015  -0.02452  -0.00279  -0.02739   2.06874
   A62        2.03485   0.00006   0.01769  -0.00006   0.01758   2.05243
   A63        2.09620  -0.00008  -0.01580   0.00100  -0.01471   2.08149
   A64        1.84960   0.00000   0.00003   0.00003   0.00003   1.84963
   A65        1.61737   0.00001  -0.00260   0.00351   0.00092   1.61828
   A66        2.13414  -0.00002  -0.00031  -0.00017  -0.00048   2.13366
   A67        1.86135   0.00001  -0.00009   0.00018   0.00009   1.86145
   A68        2.99662   0.00001   0.00367  -0.00160   0.00206   2.99867
   A69        2.96551   0.00013  -0.00164  -0.00521  -0.00683   2.95868
    D1        0.79574  -0.00012  -0.01004   0.00436  -0.00567   0.79006
    D2        2.99289  -0.00011  -0.00851   0.00447  -0.00403   2.98886
    D3       -1.28827  -0.00016  -0.01002   0.00472  -0.00530  -1.29357
    D4       -2.38296  -0.00003  -0.01087   0.00461  -0.00629  -2.38925
    D5       -0.18580  -0.00002  -0.00934   0.00472  -0.00465  -0.19046
    D6        1.81622  -0.00007  -0.01085   0.00496  -0.00592   1.81030
    D7       -0.02865  -0.00010  -0.00304   0.00022  -0.00283  -0.03148
    D8       -3.13429  -0.00019  -0.00222  -0.00002  -0.00223  -3.13652
    D9       -0.01977   0.00002   0.00648  -0.00144   0.00509  -0.01468
   D10        3.08519   0.00012   0.00570  -0.00121   0.00450   3.08969
   D11        3.12285  -0.00004  -0.00726   0.00133  -0.00593   3.11692
   D12        1.03166   0.00000  -0.00704   0.00117  -0.00587   1.02579
   D13       -1.09680  -0.00013  -0.00880   0.00160  -0.00720  -1.10400
   D14        0.97342  -0.00002  -0.00813   0.00074  -0.00739   0.96603
   D15       -1.11777   0.00001  -0.00791   0.00058  -0.00733  -1.12510
   D16        3.03696  -0.00012  -0.00967   0.00101  -0.00866   3.02830
   D17       -1.11954   0.00007  -0.00735   0.00109  -0.00626  -1.12580
   D18        3.07247   0.00010  -0.00713   0.00093  -0.00621   3.06626
   D19        0.94400  -0.00003  -0.00889   0.00136  -0.00753   0.93647
   D20        2.47341  -0.00004   0.00588  -0.00763  -0.00186   2.47155
   D21       -1.74553  -0.00004   0.00685  -0.00740  -0.00057  -1.74610
   D22        0.29173   0.00002   0.00723  -0.00545   0.00180   0.29353
   D23       -1.60238   0.00008   0.00812  -0.00789   0.00014  -1.60224
   D24        0.46186   0.00008   0.00909  -0.00766   0.00143   0.46330
   D25        2.49912   0.00014   0.00947  -0.00571   0.00381   2.50293
   D26        0.50492  -0.00003   0.00747  -0.00817  -0.00079   0.50412
   D27        2.56916  -0.00003   0.00844  -0.00794   0.00050   2.56966
   D28       -1.67677   0.00003   0.00882  -0.00599   0.00287  -1.67389
   D29       -2.34865  -0.00002   0.10168   0.02679   0.12847  -2.22018
   D30        1.83724   0.00000   0.10114   0.02686   0.12801   1.96526
   D31       -0.15699  -0.00002   0.09978   0.02557   0.12533  -0.03166
   D32       -0.24980  -0.00002  -0.00380   0.00411   0.00032  -0.24948
   D33       -1.94789  -0.00009  -0.00076   0.00106   0.00032  -1.94757
   D34        2.46461  -0.00010   0.00318  -0.00193   0.00136   2.46597
   D35        0.87389  -0.00008  -0.00240   0.00002  -0.00239   0.87151
   D36       -2.42666   0.00011  -0.00116   0.00608   0.00504  -2.42162
   D37        2.15843   0.00004   0.00188   0.00302   0.00504   2.16347
   D38        0.28774   0.00003   0.00583   0.00004   0.00608   0.29383
   D39       -1.30297   0.00005   0.00024   0.00198   0.00234  -1.30063
   D40        1.84059   0.00005  -0.00320   0.00524   0.00205   1.84263
   D41        0.14250  -0.00003  -0.00017   0.00218   0.00204   0.14454
   D42       -1.72819  -0.00004   0.00378  -0.00080   0.00309  -1.72511
   D43        2.96428  -0.00001  -0.00180   0.00114  -0.00066   2.96362
   D44        0.00025   0.00001  -0.12209  -0.02806  -0.15032  -0.15007
   D45       -1.97757  -0.00009  -0.14166  -0.02772  -0.16941  -2.14699
   D46        2.04674  -0.00005  -0.13994  -0.02721  -0.16725   1.87949
   D47        0.15290  -0.00001  -0.00135  -0.00153  -0.00291   0.14999
   D48        1.83906  -0.00009  -0.00199  -0.00284  -0.00478   1.83428
   D49       -1.46597  -0.00001  -0.00134  -0.00130  -0.00257  -1.46854
   D50       -2.71670   0.00005   0.00045  -0.00552  -0.00502  -2.72172
   D51       -2.54676   0.00005  -0.00686  -0.00688  -0.01364  -2.56040
   D52        1.64616  -0.00002  -0.00848  -0.00672  -0.01511   1.63105
   D53       -0.38268  -0.00003  -0.00933  -0.00645  -0.01558  -0.39826
   D54       -0.99767   0.00000  -0.00591  -0.00789  -0.01380  -1.01147
   D55       -3.08794  -0.00006  -0.00753  -0.00773  -0.01526  -3.10320
   D56        1.16641  -0.00008  -0.00838  -0.00746  -0.01574   1.15067
   D57        1.97612   0.00009  -0.00514  -0.00639  -0.01150   1.96462
   D58       -0.11415   0.00002  -0.00676  -0.00623  -0.01297  -0.12712
   D59       -2.14298   0.00001  -0.00762  -0.00595  -0.01344  -2.15643
   D60        0.28886  -0.00003  -0.00858  -0.00301  -0.01158   0.27728
   D61       -1.80141  -0.00009  -0.01020  -0.00284  -0.01305  -1.81445
   D62        2.45295  -0.00011  -0.01105  -0.00257  -0.01352   2.43943
   D63        1.48839   0.00004   0.01209  -0.00157   0.01060   1.49899
   D64        2.58707  -0.00004   0.01325  -0.00526   0.00806   2.59513
   D65       -1.97376   0.00004   0.01027  -0.00251   0.00782  -1.96594
   D66       -0.15075   0.00003   0.00633   0.00106   0.00736  -0.14339
   D67        1.25712  -0.00013  -0.00497  -0.00368  -0.00864   1.24848
   D68       -2.89883   0.00003  -0.00428  -0.00334  -0.00762  -2.90645
   D69       -0.81459   0.00000  -0.00460  -0.00368  -0.00828  -0.82286
   D70       -1.86188  -0.00011  -0.00511  -0.00398  -0.00912  -1.87101
   D71        0.26535   0.00004  -0.00442  -0.00363  -0.00810   0.25725
   D72        2.34959   0.00002  -0.00474  -0.00398  -0.00876   2.34084
   D73       -3.10950   0.00003   0.00047  -0.00104  -0.00060  -3.11010
   D74        0.00945   0.00002   0.00061  -0.00074  -0.00010   0.00934
   D75       -0.02712  -0.00006  -0.00272   0.00122  -0.00144  -0.02856
   D76        3.13879  -0.00005  -0.00287   0.00090  -0.00196   3.13683
   D77       -3.09774   0.00005   0.00430  -0.00348   0.00082  -3.09691
   D78        1.09299  -0.00001   0.00471  -0.00368   0.00104   1.09403
   D79       -1.01772  -0.00001   0.00445  -0.00321   0.00124  -1.01648
   D80        1.10474   0.00006   0.00278  -0.00370  -0.00093   1.10381
   D81       -0.98772   0.00000   0.00319  -0.00390  -0.00071  -0.98843
   D82       -3.09842   0.00000   0.00292  -0.00344  -0.00051  -3.09894
   D83       -1.04337   0.00003   0.00350  -0.00376  -0.00026  -1.04363
   D84       -3.13583  -0.00003   0.00391  -0.00395  -0.00005  -3.13588
   D85        1.03665  -0.00003   0.00365  -0.00349   0.00015   1.03681
   D86       -0.35634   0.00001   0.00918   0.00410   0.01330  -0.34304
   D87        1.70073   0.00008   0.01151   0.00349   0.01497   1.71570
   D88       -2.51732   0.00012   0.01274   0.00334   0.01596  -2.50136
   D89        1.74690   0.00002   0.01059   0.00391   0.01455   1.76145
   D90       -2.47922   0.00008   0.01292   0.00330   0.01622  -2.46300
   D91       -0.41409   0.00013   0.01415   0.00315   0.01721  -0.39688
   D92       -2.40429  -0.00001   0.00989   0.00432   0.01425  -2.39004
   D93       -0.34722   0.00005   0.01221   0.00371   0.01592  -0.33130
   D94        1.71791   0.00010   0.01345   0.00356   0.01691   1.73482
   D95        0.12475   0.00001   0.00202   0.00506   0.00705   0.13180
   D96        2.02458   0.00005   0.00020   0.00654   0.00670   2.03128
   D97       -1.91489  -0.00004   0.00060   0.00673   0.00734  -1.90755
   D98       -0.01507   0.00000  -0.00121   0.00820   0.00700  -0.00807
   D99        2.16712  -0.00004   0.00137   0.00501   0.00641   2.17353
   D100      -2.21624   0.00000  -0.00044   0.00649   0.00607  -2.21018
   D101       0.51155   0.00003  -0.06530  -0.00055  -0.06591   0.44564
   D102       2.67485  -0.00006  -0.06700   0.00026  -0.06675   2.60810
   D103      -1.51367   0.00000  -0.06628   0.00016  -0.06613  -1.57979
   D104      -0.27483  -0.00003   0.09143   0.00826   0.09947  -0.17536
   D105       1.68893   0.00012   0.11657   0.01055   0.12698   1.81591
   D106      -2.32125   0.00011   0.11922   0.01168   0.13083  -2.19041
         Item               Value     Threshold  Converged?
 Maximum Force            0.000386     0.000450     YES
 RMS     Force            0.000089     0.000300     YES
 Maximum Displacement     0.220476     0.001800     NO 
 RMS     Displacement     0.029396     0.001200     NO 
 Predicted change in Energy=-5.360938D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  8 00:05:01 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.587275   -0.278274   -1.160293
      2          6           0       -2.746688    0.779596   -0.084153
      3          6           0       -4.063642    0.690505    0.678772
      4          1           0       -4.079348    1.463663    1.438680
      5          1           0       -4.174257   -0.276276    1.160689
      6          1           0       -4.922339    0.859644    0.036626
      7          7           0       -1.572579    0.704394    0.794289
      8          1           0       -2.703798    1.728769   -0.615667
      9          1           0       -1.278815    1.634405    1.077908
     10          1           0       -1.798177    0.192285    1.636865
     11          8           0       -3.576783   -0.535466   -1.969600
     12          1           0       -4.369136   -0.025604   -1.788470
     13          8           0       -1.536567   -0.875715   -1.318137
     14         29           0       -0.039327   -0.322370   -0.056976
     15         17           0       -0.086316   -2.287946    1.440772
     16          6           0        2.409096   -0.333252   -1.322029
     17          6           0        2.603713    0.845718   -0.404326
     18          6           0        2.593366    2.138809   -1.217185
     19          1           0        2.779193    2.977170   -0.554665
     20          1           0        1.633061    2.283207   -1.703861
     21          1           0        3.370563    2.119601   -1.972180
     22          7           0        1.524607    0.815744    0.590407
     23          1           0        3.572231    0.731965    0.073904
     24          1           0        1.859980    0.390812    1.453768
     25          1           0        1.214269    1.753556    0.819956
     26          8           0        3.425460   -0.608035   -2.084901
     27          1           0        3.231034   -1.351324   -2.666563
     28          8           0        1.364569   -0.967581   -1.362211
     29          8           0       -0.116804    3.215341    1.391632
     30          8           0        2.272961   -0.764736    2.948749
     31          1           0       -0.055739    3.544337    2.287804
     32          1           0        1.640398   -1.435714    2.664126
     33          1           0        3.116829   -1.203544    3.035825
     34          1           0       -0.232928    3.985174    0.835900
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517425   0.000000
     3  C    2.549578   1.524585   0.000000
     4  H    3.466307   2.136106   1.084196   0.000000
     5  H    2.811667   2.168513   1.085884   1.764561   0.000000
     6  H    2.860070   2.180471   1.085505   1.743912   1.764500
     7  N    2.411563   1.468281   2.493779   2.697335   2.804405
     8  H    2.082886   1.088703   2.145400   2.486515   3.055796
     9  H    3.221793   2.058090   2.967410   2.828832   3.470034
    10  H    2.944179   2.050977   2.509680   2.619049   2.468207
    11  O    1.303938   2.444046   2.958701   3.983148   3.197322
    12  H    1.906168   2.487043   2.587164   3.566005   2.966202
    13  O    1.218950   2.393149   3.581452   4.420234   3.668966
    14  Cu   2.776921   2.923162   4.214541   4.663547   4.310740
    15  Cl   4.130268   4.337371   5.027020   5.478948   4.564703
    16  C    4.999291   5.417830   6.851834   7.276698   7.036169
    17  C    5.364811   5.360380   6.756539   6.960016   7.046205
    18  C    5.717042   5.625602   7.071633   7.213498   7.568859
    19  H    6.305844   5.965406   7.319467   7.300939   7.866245
    20  H    4.966677   4.905762   6.376995   6.571060   6.962869
    21  H    6.473392   6.540720   8.021052   8.219817   8.513483
    22  N    4.601021   4.324385   5.590351   5.704707   5.830504
    23  H    6.362652   6.321075   7.659905   7.806706   7.887061
    24  H    5.201833   4.872140   5.981616   6.035466   6.078068
    25  H    4.743570   4.177942   5.385756   5.337531   5.768235
    26  O    6.092341   6.635053   8.087691   8.545741   8.270406
    27  H    6.105162   6.851483   8.280859   8.844142   8.404874
    28  O    4.016589   4.646342   6.031611   6.587273   6.125481
    29  O    4.982057   3.876478   4.739251   4.332706   5.357952
    30  O    6.383006   6.064679   6.886440   6.899123   6.708380
    31  H    5.736758   4.528927   5.176547   4.608649   5.729717
    32  H    5.817136   5.630912   6.403008   6.528675   6.116766
    33  H    7.141452   6.931663   7.791168   7.838994   7.585242
    34  H    5.263527   4.176268   5.055087   4.638567   5.813735
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.437884   0.000000
     8  H    2.470382   2.077734   0.000000
     9  H    3.867789   1.015706   2.215328   0.000000
    10  H    3.573027   1.011475   2.873122   1.631527   0.000000
    11  O    2.789588   3.632241   2.778848   4.390479   4.086521
    12  H    2.102540   3.876116   2.688241   4.530103   4.288382
    13  O    4.038603   2.638254   2.939256   3.479679   3.152950
    14  Cu   5.024911   2.032181   3.408624   2.579392   2.495501
    15  Cl   5.938524   3.403089   5.216718   4.115648   3.020011
    16  C    7.551086   4.627014   5.558109   4.819965   5.170338
    17  C    7.538972   4.347191   5.384619   4.230020   4.895924
    18  C    7.726198   4.843416   5.346953   4.529421   5.587504
    19  H    8.009191   5.091474   5.623648   4.575559   5.788843
    20  H    6.930303   4.359993   4.505543   4.078995   5.225495
    21  H    8.625255   5.838735   6.236245   5.581681   6.592088
    22  N    6.470836   3.105887   4.490840   2.960919   3.539021
    23  H    8.495612   5.195074   6.392001   5.035382   5.619198
    24  H    6.944635   3.509374   5.186595   3.397033   3.668113
    25  H    6.250652   2.977906   4.172875   2.509224   3.489949
    26  O    8.737317   5.915455   6.722136   6.096073   6.463624
    27  H    8.869786   6.267230   6.993953   6.578326   6.796704
    28  O    6.694827   4.009094   4.937534   4.439819   4.510289
    29  O    5.520735   2.963268   3.596066   1.986970   3.467855
    30  O    7.930411   4.646312   6.609899   4.676648   4.383047
    31  H    5.996597   3.549179   4.328817   2.570526   3.833545
    32  H    7.432493   4.289473   6.296272   4.523663   3.940742
    33  H    8.824975   5.536720   7.470714   5.586510   5.297426
    34  H    5.691955   3.543997   3.647412   2.584291   4.180616
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959474   0.000000
    13  O    2.168561   2.994554   0.000000
    14  Cu   4.027051   4.672621   2.034317   0.000000
    15  Cl   5.185092   5.821403   3.421870   2.471628   0.000000
    16  C    6.024201   6.801224   3.982780   2.755949   4.204876
    17  C    6.523518   7.162100   4.576057   2.910453   4.523327
    18  C    6.766729   7.313514   5.114087   3.786100   5.817352
    19  H    7.398587   7.850958   5.835528   4.367918   6.317781
    20  H    5.929419   6.431496   4.491560   3.506871   5.808650
    21  H    7.437406   8.033592   5.786157   4.610702   6.559323
    22  N    5.865457   6.411173   3.984264   2.039681   3.598761
    23  H    7.542593   8.191927   5.533736   3.764585   4.936918
    24  H    6.491212   7.034728   4.563340   2.529495   3.311190
    25  H    5.997952   6.414337   4.364815   2.578756   4.290766
    26  O    7.003568   7.821945   5.028050   4.024777   5.252146
    27  H    6.891861   7.764738   4.977396   4.308590   5.362114
    28  O    4.997260   5.826182   2.902924   2.022587   3.421278
    29  O    6.110474   6.220860   5.108357   3.823594   5.503591
    30  O    7.646060   8.191765   5.721112   3.817950   3.187530
    31  H    6.867899   6.925741   5.893430   4.522133   5.893549
    32  H    7.035684   7.611079   5.124951   3.386061   2.281324
    33  H    8.384811   8.983376   6.381109   4.505908   3.739019
    34  H    6.283979   6.331025   5.474266   4.403368   6.303919
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506661   0.000000
    18  C    2.481136   1.527393   0.000000
    19  H    3.418291   2.143941   1.084580   0.000000
    20  H    2.755701   2.167333   1.086228   1.765179   0.000000
    21  H    2.713596   2.160788   1.083708   1.759117   1.765694
    22  N    2.399985   1.467944   2.481962   2.748988   2.725597
    23  H    2.106229   1.086127   2.145763   2.462713   3.054044
    24  H    2.920762   2.052460   3.275262   3.401177   3.688262
    25  H    3.220324   2.062423   2.490034   2.415740   2.612579
    26  O    1.300182   2.369177   2.998410   3.951326   3.423035
    27  H    1.876119   3.215314   3.832538   4.837369   4.085355
    28  O    1.222712   2.396054   3.343746   4.267828   3.279701
    29  O    5.131925   4.030111   3.912783   3.497370   3.676001
    30  O    4.294678   3.734444   5.088049   5.150926   5.598769
    31  H    5.843116   4.647880   4.612831   4.054398   4.513965
    32  H    4.206632   3.943134   5.361897   5.579517   5.736701
    33  H    4.499910   4.037005   5.434467   5.521231   6.068248
    34  H    5.503250   4.409181   3.951222   3.467364   3.581758
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416789   0.000000
    23  H    2.480456   2.113423   0.000000
    24  H    4.124039   1.019036   2.225357   0.000000
    25  H    3.546775   1.014147   2.675860   1.635767   0.000000
    26  O    2.730516   3.577382   2.545109   3.996323   4.347950
    27  H    3.542451   4.268012   3.459288   4.678884   5.085611
    28  O    3.731859   2.649260   3.134431   3.165502   3.491279
    29  O    4.967656   3.015669   4.638162   3.448116   2.058006
    30  O    5.808586   2.935937   3.491840   1.934118   3.463291
    31  H    5.649502   3.581043   5.096367   3.782898   2.640908
    32  H    6.093363   3.063132   3.891023   2.202130   3.708637
    33  H    6.015629   3.548629   3.567431   2.573819   4.156231
    34  H    4.934655   3.632421   5.063916   4.204934   2.659841
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963645   0.000000
    28  O    2.213329   2.309174   0.000000
    29  O    6.265152   6.966448   5.222543   0.000000
    30  O    5.166279   5.726580   4.410294   4.896591   0.000000
    31  H    6.962865   7.701696   5.974721   0.956604   4.942449
    32  H    5.140501   5.563586   4.062834   5.132184   0.965068
    33  H    5.164467   5.705446   4.740129   5.717194   0.955117
    34  H    6.558388   7.262540   5.649201   0.956538   5.771071
                   31         32         33         34
    31  H    0.000000
    32  H    5.274410   0.000000
    33  H    5.759089   1.540101   0.000000
    34  H    1.527664   6.019783   6.556169   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.12D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.583310   -0.282416   -1.162992
      2          6           0       -2.745259    0.775713   -0.087486
      3          6           0       -4.063844    0.686570    0.672610
      4          1           0       -4.081345    1.459931    1.432274
      5          1           0       -4.175312   -0.280102    1.154549
      6          1           0       -4.921182    0.855368    0.028562
      7          7           0       -1.573040    0.700978    0.793516
      8          1           0       -2.701404    1.724751   -0.619163
      9          1           0       -1.280072    1.631124    1.077518
     10          1           0       -1.800361    0.189053    1.635739
     11          8           0       -3.571014   -0.540021   -1.974370
     12          1           0       -4.363857   -0.030265   -1.795093
     13          8           0       -1.532146   -0.879694   -1.318400
     14         29           0       -0.037747   -0.325715   -0.054151
     15         17           0       -0.087595   -2.290896    1.444023
     16          6           0        2.413410   -0.336460   -1.313898
     17          6           0        2.605810    0.842797   -0.396095
     18          6           0        2.596970    2.135666   -1.209324
     19          1           0        2.781198    2.974242   -0.546630
     20          1           0        1.637692    2.279745   -1.698117
     21          1           0        3.375803    2.116406   -1.962629
     22          7           0        1.524559    0.812880    0.596308
     23          1           0        3.573313    0.729362    0.084262
     24          1           0        1.858145    0.388246    1.460508
     25          1           0        1.213542    1.750693    0.824931
     26          8           0        3.431477   -0.611250   -2.074493
     27          1           0        3.238455   -1.354733   -2.656374
     28          8           0        1.369096   -0.971004   -1.356169
     29          8           0       -0.119051    3.212372    1.393329
     30          8           0        2.268115   -0.766817    2.956692
     31          1           0       -0.059990    3.541622    2.289542
     32          1           0        1.636301   -1.437995    2.670882
     33          1           0        3.111878   -1.205436    3.045714
     34          1           0       -0.234122    3.982032    0.837139
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4515685      0.2636040      0.2618251
 Leave Link  202 at Tue Jun  8 00:05:01 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.7922978956 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2660
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     172
 GePol: Fraction of low-weight points (<1% of avg)   =       6.47%
 GePol: Cavity surface area                          =    351.578 Ang**2
 GePol: Cavity volume                                =    360.584 Ang**3
 Leave Link  301 at Tue Jun  8 00:05:01 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.30D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.78D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   446   446   446   446   446 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  8 00:05:04 2021, MaxMem=  4294967296 cpu:        45.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  8 00:05:05 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.976003   -0.217751    0.001338    0.000287 Ang= -25.15 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97974072008    
 Leave Link  401 at Tue Jun  8 00:05:10 2021, MaxMem=  4294967296 cpu:        73.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21226800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for    816.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.32D-15 for   2238    978.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    158.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.21D-11 for   1734   1694.
 E= -2900.40696940271    
 DIIS: error= 1.87D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40696940271     IErMin= 1 ErrMin= 1.87D-03
 ErrMax= 1.87D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 1.22D-02
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 GapD=    0.448 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.36D-03 MaxDP=1.55D-01              OVMax= 1.12D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.31D-03    CP:  9.96D-01
 E= -2900.40873462416     Delta-E=       -0.001765221444 Rises=F Damp=F
 DIIS: error= 2.01D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40873462416     IErMin= 2 ErrMin= 2.01D-04
 ErrMax= 2.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.22D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03
 Coeff-Com: -0.544D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.543D-01 0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=1.49D-02 DE=-1.77D-03 OVMax= 2.57D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.33D-04    CP:  9.96D-01  1.02D+00
 E= -2900.40879448614     Delta-E=       -0.000059861984 Rises=F Damp=F
 DIIS: error= 3.78D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40879448614     IErMin= 3 ErrMin= 3.78D-05
 ErrMax= 3.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.29D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.776D-02 0.156D-01 0.992D+00
 Coeff:     -0.776D-02 0.156D-01 0.992D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.58D-05 MaxDP=6.58D-03 DE=-5.99D-05 OVMax= 6.38D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.92D-05    CP:  9.96D-01  1.02D+00  1.07D+00
 E= -2900.40879677366     Delta-E=       -0.000002287521 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40879677366     IErMin= 4 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-06 BMatP= 1.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-02-0.104D+00 0.549D+00 0.553D+00
 Coeff:      0.143D-02-0.104D+00 0.549D+00 0.553D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.51D-05 MaxDP=4.23D-03 DE=-2.29D-06 OVMax= 3.65D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.77D-06    CP:  9.96D-01  1.02D+00  1.14D+00  6.39D-01
 E= -2900.40879876547     Delta-E=       -0.000001991805 Rises=F Damp=F
 DIIS: error= 2.15D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40879876547     IErMin= 5 ErrMin= 2.15D-05
 ErrMax= 2.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-07 BMatP= 9.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.773D-03-0.332D-01 0.123D+00 0.166D+00 0.743D+00
 Coeff:      0.773D-03-0.332D-01 0.123D+00 0.166D+00 0.743D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.75D-06 MaxDP=1.14D-03 DE=-1.99D-06 OVMax= 3.89D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.45D-06    CP:  9.96D-01  1.02D+00  1.16D+00  6.63D-01  8.42D-01
 E= -2900.40879907311     Delta-E=       -0.000000307640 Rises=F Damp=F
 DIIS: error= 1.88D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40879907311     IErMin= 6 ErrMin= 1.88D-05
 ErrMax= 1.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 3.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.759D-04 0.166D-01-0.114D+00-0.956D-01 0.336D+00 0.857D+00
 Coeff:     -0.759D-04 0.166D-01-0.114D+00-0.956D-01 0.336D+00 0.857D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.59D-06 MaxDP=1.54D-03 DE=-3.08D-07 OVMax= 5.15D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.17D-06    CP:  9.96D-01  1.02D+00  1.17D+00  6.31D-01  1.14D+00
                    CP:  1.50D+00
 E= -2900.40879941358     Delta-E=       -0.000000340474 Rises=F Damp=F
 DIIS: error= 1.68D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40879941358     IErMin= 7 ErrMin= 1.68D-05
 ErrMax= 1.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 2.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.413D-03 0.190D-01-0.704D-01-0.913D-01-0.373D+00 0.541D-01
 Coeff-Com:  0.146D+01
 Coeff:     -0.413D-03 0.190D-01-0.704D-01-0.913D-01-0.373D+00 0.541D-01
 Coeff:      0.146D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=1.91D-03 DE=-3.40D-07 OVMax= 8.59D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.59D-06    CP:  9.96D-01  1.03D+00  1.19D+00  6.54D-01  1.38D+00
                    CP:  2.83D+00  1.96D+00
 E= -2900.40879986980     Delta-E=       -0.000000456219 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40879986980     IErMin= 8 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-08 BMatP= 1.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-03-0.507D-02 0.724D-01 0.414D-01-0.598D+00-0.824D+00
 Coeff-Com:  0.847D+00 0.147D+01
 Coeff:     -0.187D-03-0.507D-02 0.724D-01 0.414D-01-0.598D+00-0.824D+00
 Coeff:      0.847D+00 0.147D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.64D-05 MaxDP=3.04D-03 DE=-4.56D-07 OVMax= 1.38D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.43D-06    CP:  9.96D-01  1.03D+00  1.22D+00  6.06D-01  1.88D+00
                    CP:  3.00D+00  3.00D+00  1.97D+00
 E= -2900.40880036331     Delta-E=       -0.000000493507 Rises=F Damp=F
 DIIS: error= 7.01D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40880036331     IErMin= 9 ErrMin= 7.01D-06
 ErrMax= 7.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 9.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-03-0.176D-01 0.979D-01 0.960D-01-0.109D+00-0.583D+00
 Coeff-Com: -0.619D+00 0.107D+01 0.107D+01
 Coeff:      0.186D-03-0.176D-01 0.979D-01 0.960D-01-0.109D+00-0.583D+00
 Coeff:     -0.619D+00 0.107D+01 0.107D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.56D-05 MaxDP=2.48D-03 DE=-4.94D-07 OVMax= 1.25D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.00D-06    CP:  9.96D-01  1.04D+00  1.25D+00  5.95D-01  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00
 E= -2900.40880056203     Delta-E=       -0.000000198721 Rises=F Damp=F
 DIIS: error= 1.54D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40880056203     IErMin=10 ErrMin= 1.54D-06
 ErrMax= 1.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 4.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03-0.466D-02 0.157D-01 0.215D-01 0.943D-01-0.112D-01
 Coeff-Com: -0.380D+00 0.237D-01 0.350D+00 0.891D+00
 Coeff:      0.102D-03-0.466D-02 0.157D-01 0.215D-01 0.943D-01-0.112D-01
 Coeff:     -0.380D+00 0.237D-01 0.350D+00 0.891D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.99D-06 MaxDP=7.24D-04 DE=-1.99D-07 OVMax= 3.07D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  9.96D-01  1.04D+00  1.26D+00  5.86D-01  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.61D+00  1.28D+00
 E= -2900.40880057429     Delta-E=       -0.000000012256 Rises=F Damp=F
 DIIS: error= 3.48D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40880057429     IErMin=11 ErrMin= 3.48D-07
 ErrMax= 3.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-10 BMatP= 5.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.352D-05 0.191D-02-0.136D-01-0.114D-01 0.513D-01 0.108D+00
 Coeff-Com: -0.795D-03-0.196D+00-0.101D+00 0.274D+00 0.887D+00
 Coeff:     -0.352D-05 0.191D-02-0.136D-01-0.114D-01 0.513D-01 0.108D+00
 Coeff:     -0.795D-03-0.196D+00-0.101D+00 0.274D+00 0.887D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.51D-07 MaxDP=1.70D-04 DE=-1.23D-08 OVMax= 6.73D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.00D-07    CP:  9.96D-01  1.04D+00  1.26D+00  5.89D-01  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.67D+00  1.36D+00
                    CP:  1.25D+00
 E= -2900.40880057496     Delta-E=       -0.000000000677 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40880057496     IErMin=12 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-11 BMatP= 6.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.615D-05 0.816D-03-0.486D-02-0.442D-02 0.997D-02 0.344D-01
 Coeff-Com:  0.186D-01-0.582D-01-0.529D-01 0.371D-01 0.278D+00 0.741D+00
 Coeff:     -0.615D-05 0.816D-03-0.486D-02-0.442D-02 0.997D-02 0.344D-01
 Coeff:      0.186D-01-0.582D-01-0.529D-01 0.371D-01 0.278D+00 0.741D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=3.81D-05 DE=-6.77D-10 OVMax= 4.28D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.56D-08    CP:  9.96D-01  1.04D+00  1.26D+00  5.88D-01  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.37D+00
                    CP:  1.24D+00  1.01D+00
 E= -2900.40880057508     Delta-E=       -0.000000000114 Rises=F Damp=F
 DIIS: error= 9.90D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40880057508     IErMin=13 ErrMin= 9.90D-08
 ErrMax= 9.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 5.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-05-0.986D-05 0.450D-03 0.261D-03-0.531D-02-0.516D-02
 Coeff-Com:  0.751D-02 0.120D-01-0.444D-02-0.337D-01-0.439D-01 0.290D+00
 Coeff-Com:  0.783D+00
 Coeff:     -0.187D-05-0.986D-05 0.450D-03 0.261D-03-0.531D-02-0.516D-02
 Coeff:      0.751D-02 0.120D-01-0.444D-02-0.337D-01-0.439D-01 0.290D+00
 Coeff:      0.783D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.82D-08 MaxDP=4.82D-06 DE=-1.14D-10 OVMax= 1.47D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.55D-08    CP:  9.96D-01  1.04D+00  1.26D+00  5.88D-01  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.37D+00
                    CP:  1.24D+00  1.07D+00  1.26D+00
 E= -2900.40880057505     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 9.53D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2900.40880057508     IErMin=14 ErrMin= 9.53D-08
 ErrMax= 9.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-12 BMatP= 1.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.775D-06-0.191D-03 0.125D-02 0.108D-02-0.408D-02-0.969D-02
 Coeff-Com: -0.164D-02 0.174D-01 0.106D-01-0.196D-01-0.779D-01-0.772D-01
 Coeff-Com:  0.251D+00 0.909D+00
 Coeff:      0.775D-06-0.191D-03 0.125D-02 0.108D-02-0.408D-02-0.969D-02
 Coeff:     -0.164D-02 0.174D-01 0.106D-01-0.196D-01-0.779D-01-0.772D-01
 Coeff:      0.251D+00 0.909D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.17D-08 MaxDP=4.29D-06 DE= 2.91D-11 OVMax= 1.66D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.41D-08    CP:  9.96D-01  1.04D+00  1.26D+00  5.88D-01  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.37D+00
                    CP:  1.24D+00  1.12D+00  1.50D+00  1.64D+00
 E= -2900.40880057504     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 8.42D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2900.40880057508     IErMin=15 ErrMin= 8.42D-08
 ErrMax= 8.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-12 BMatP= 7.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.851D-06-0.351D-04 0.823D-04 0.135D-03 0.121D-02 0.351D-04
 Coeff-Com: -0.359D-02-0.586D-03 0.381D-02 0.920D-02-0.776D-03-0.133D+00
 Coeff-Com: -0.234D+00 0.220D+00 0.114D+01
 Coeff:      0.851D-06-0.351D-04 0.823D-04 0.135D-03 0.121D-02 0.351D-04
 Coeff:     -0.359D-02-0.586D-03 0.381D-02 0.920D-02-0.776D-03-0.133D+00
 Coeff:     -0.234D+00 0.220D+00 0.114D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.56D-08 MaxDP=5.37D-06 DE= 6.37D-12 OVMax= 2.11D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.46D-08    CP:  9.96D-01  1.04D+00  1.26D+00  5.88D-01  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.37D+00
                    CP:  1.24D+00  1.16D+00  1.79D+00  2.43D+00  1.83D+00
 E= -2900.40880057511     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 7.05D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40880057511     IErMin=16 ErrMin= 7.05D-08
 ErrMax= 7.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 4.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.881D-06 0.255D-03-0.169D-02-0.142D-02 0.594D-02 0.134D-01
 Coeff-Com:  0.846D-03-0.235D-01-0.141D-01 0.291D-01 0.106D+00 0.709D-01
 Coeff-Com: -0.373D+00-0.119D+01 0.212D+00 0.216D+01
 Coeff:     -0.881D-06 0.255D-03-0.169D-02-0.142D-02 0.594D-02 0.134D-01
 Coeff:      0.846D-03-0.235D-01-0.141D-01 0.291D-01 0.106D+00 0.709D-01
 Coeff:     -0.373D+00-0.119D+01 0.212D+00 0.216D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=1.34D-05 DE=-7.19D-11 OVMax= 5.19D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.20D-08    CP:  9.96D-01  1.04D+00  1.26D+00  5.88D-01  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.38D+00
                    CP:  1.24D+00  1.25D+00  2.52D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2900.40880057501     Delta-E=        0.000000000105 Rises=F Damp=F
 DIIS: error= 3.58D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2900.40880057511     IErMin=17 ErrMin= 3.58D-08
 ErrMax= 3.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 3.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.545D-06 0.413D-04-0.195D-03-0.207D-03-0.954D-04 0.748D-03
 Coeff-Com:  0.274D-02-0.229D-02-0.281D-02-0.345D-02 0.117D-01 0.836D-01
 Coeff-Com:  0.105D+00-0.270D+00-0.645D+00 0.300D+00 0.142D+01
 Coeff:     -0.545D-06 0.413D-04-0.195D-03-0.207D-03-0.954D-04 0.748D-03
 Coeff:      0.274D-02-0.229D-02-0.281D-02-0.345D-02 0.117D-01 0.836D-01
 Coeff:      0.105D+00-0.270D+00-0.645D+00 0.300D+00 0.142D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.66D-08 MaxDP=9.52D-06 DE= 1.05D-10 OVMax= 3.62D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.63D-08    CP:  9.96D-01  1.04D+00  1.26D+00  5.88D-01  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.38D+00
                    CP:  1.24D+00  1.30D+00  2.93D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.22D+00
 E= -2900.40880057490     Delta-E=        0.000000000113 Rises=F Damp=F
 DIIS: error= 1.42D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2900.40880057511     IErMin=18 ErrMin= 1.42D-08
 ErrMax= 1.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-06-0.935D-04 0.638D-03 0.523D-03-0.246D-02-0.543D-02
 Coeff-Com:  0.667D-03 0.887D-02 0.510D-02-0.134D-01-0.401D-01-0.603D-02
 Coeff-Com:  0.183D+00 0.408D+00-0.266D+00-0.779D+00 0.351D+00 0.115D+01
 Coeff:      0.213D-06-0.935D-04 0.638D-03 0.523D-03-0.246D-02-0.543D-02
 Coeff:      0.667D-03 0.887D-02 0.510D-02-0.134D-01-0.401D-01-0.603D-02
 Coeff:      0.183D+00 0.408D+00-0.266D+00-0.779D+00 0.351D+00 0.115D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.78D-08 MaxDP=4.63D-06 DE= 1.13D-10 OVMax= 1.70D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.08D-08    CP:  9.96D-01  1.04D+00  1.26D+00  5.88D-01  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.38D+00
                    CP:  1.24D+00  1.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.79D+00  1.53D+00
 E= -2900.40880057514     Delta-E=       -0.000000000246 Rises=F Damp=F
 DIIS: error= 9.50D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40880057514     IErMin=19 ErrMin= 9.50D-09
 ErrMax= 9.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 3.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-06-0.185D-04 0.109D-03 0.100D-03-0.223D-03-0.709D-03
 Coeff-Com: -0.556D-03 0.141D-02 0.112D-02-0.579D-03-0.664D-02-0.196D-01
 Coeff-Com: -0.331D-02 0.107D+00 0.106D+00-0.147D+00-0.281D+00 0.130D+00
 Coeff-Com:  0.111D+01
 Coeff:      0.135D-06-0.185D-04 0.109D-03 0.100D-03-0.223D-03-0.709D-03
 Coeff:     -0.556D-03 0.141D-02 0.112D-02-0.579D-03-0.664D-02-0.196D-01
 Coeff:     -0.331D-02 0.107D+00 0.106D+00-0.147D+00-0.281D+00 0.130D+00
 Coeff:      0.111D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=1.37D-06 DE=-2.46D-10 OVMax= 5.93D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.10D-09    CP:  9.96D-01  1.04D+00  1.26D+00  5.88D-01  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.38D+00
                    CP:  1.24D+00  1.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.96D+00  1.69D+00  1.48D+00
 E= -2900.40880057499     Delta-E=        0.000000000150 Rises=F Damp=F
 DIIS: error= 8.48D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40880057514     IErMin=20 ErrMin= 8.48D-09
 ErrMax= 8.48D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-14 BMatP= 1.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-07 0.259D-04-0.182D-03-0.145D-03 0.788D-03 0.160D-02
 Coeff-Com: -0.396D-03-0.264D-02-0.129D-02 0.436D-02 0.116D-01-0.440D-02
 Coeff-Com: -0.632D-01-0.103D+00 0.121D+00 0.222D+00-0.209D+00-0.359D+00
 Coeff-Com:  0.324D+00 0.106D+01
 Coeff:     -0.249D-07 0.259D-04-0.182D-03-0.145D-03 0.788D-03 0.160D-02
 Coeff:     -0.396D-03-0.264D-02-0.129D-02 0.436D-02 0.116D-01-0.440D-02
 Coeff:     -0.632D-01-0.103D+00 0.121D+00 0.222D+00-0.209D+00-0.359D+00
 Coeff:      0.324D+00 0.106D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.56D-09 MaxDP=5.40D-07 DE= 1.50D-10 OVMax= 3.40D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2900.40880057     A.U. after   20 cycles
            NFock= 20  Conv=0.66D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890801603294D+03 PE=-1.074458629347D+04 EE= 3.014583591710D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Tue Jun  8 00:09:34 2021, MaxMem=  4294967296 cpu:      4166.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13437012D+03


 **** Warning!!: The largest beta MO coefficient is  0.13410654D+03

 Leave Link  801 at Tue Jun  8 00:09:34 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  8 00:09:36 2021, MaxMem=  4294967296 cpu:        28.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  8 00:09:36 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  8 00:17:06 2021, MaxMem=  4294967296 cpu:      7087.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.80D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.52D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 7.01D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.01D-03 3.96D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.21D-05 5.52D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.78D-07 4.08D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.21D-09 2.52D-06.
     35 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.61D-11 1.99D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.22D-13 1.70D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.09D-15 2.96D-09.
      3 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 7.72D-15 5.95D-09.
      1 vectors produced by pass 11 Test12= 5.87D-14 1.00D-09 XBig12= 8.42D-16 2.46D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   754 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  8 00:49:26 2021, MaxMem=  4294967296 cpu:     30917.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Tue Jun  8 00:49:41 2021, MaxMem=  4294967296 cpu:       230.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  8 00:49:41 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  8 00:54:58 2021, MaxMem=  4294967296 cpu:      5061.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.43896264D-01 6.18900673D+00-1.10092712D+00
 Polarizability= 1.96029147D+02 1.09403734D-01 1.67908505D+02
                -2.17855061D+00 2.13239681D+00 1.63383601D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002745   -0.000088826   -0.000061974
      2        6          -0.000045425    0.000058260   -0.000065802
      3        6           0.000018858    0.000065505    0.000010725
      4        1           0.000005466    0.000017307   -0.000011628
      5        1           0.000033025    0.000024851   -0.000000327
      6        1          -0.000028133   -0.000044574   -0.000075147
      7        7           0.000039004    0.000058308   -0.000064665
      8        1          -0.000061429    0.000049819   -0.000007456
      9        1           0.000013913    0.000049391    0.000013221
     10        1          -0.000016659   -0.000002472   -0.000000797
     11        8          -0.000053725   -0.000046323    0.000002386
     12        1           0.000086373   -0.000035999    0.000134084
     13        8           0.000009971   -0.000087538    0.000036377
     14       29           0.000007215    0.000207072   -0.000007328
     15       17          -0.000003365   -0.000016758   -0.000016769
     16        6           0.000042959    0.000027344    0.000030588
     17        6           0.000023163   -0.000027001    0.000022823
     18        6          -0.000020886   -0.000010961   -0.000026209
     19        1          -0.000002801   -0.000037948    0.000025208
     20        1           0.000026573   -0.000079912    0.000040780
     21        1           0.000011938   -0.000014735   -0.000001673
     22        7          -0.000094020    0.000051149   -0.000091005
     23        1          -0.000013357   -0.000011926    0.000011374
     24        1           0.000005129   -0.000016511    0.000007212
     25        1           0.000030237   -0.000000048   -0.000025954
     26        8           0.000009043    0.000005059    0.000007195
     27        1          -0.000003256   -0.000031010    0.000025040
     28        8          -0.000013940   -0.000075900    0.000057423
     29        8           0.000007573   -0.000010744   -0.000004795
     30        8           0.000002352    0.000001798    0.000020246
     31        1          -0.000002327   -0.000018444    0.000002722
     32        1          -0.000003793    0.000005720    0.000011106
     33        1          -0.000023881   -0.000006600    0.000010974
     34        1           0.000016948    0.000042647   -0.000007956
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000207072 RMS     0.000043695
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  8 00:54:59 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000237520 RMS     0.000047705
 Search for a local minimum.
 Step number  10 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47705D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.10D-05 DEPred=-5.36D-05 R= 9.52D-01
 TightC=F SS=  1.41D+00  RLast= 4.39D-01 DXNew= 8.4090D-02 1.3165D+00
 Trust test= 9.52D-01 RLast= 4.39D-01 DXMaxT set to 8.41D-02
 ITU=  1 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00007   0.00036   0.00077   0.00184   0.00204
     Eigenvalues ---    0.00274   0.00318   0.00326   0.00344   0.00350
     Eigenvalues ---    0.00391   0.00414   0.00489   0.00577   0.00651
     Eigenvalues ---    0.00809   0.00922   0.01072   0.01107   0.01208
     Eigenvalues ---    0.01289   0.01413   0.01498   0.01721   0.01896
     Eigenvalues ---    0.02247   0.02523   0.02882   0.03018   0.03182
     Eigenvalues ---    0.03275   0.03403   0.03560   0.03891   0.04040
     Eigenvalues ---    0.04110   0.04550   0.04607   0.04763   0.04804
     Eigenvalues ---    0.04852   0.04892   0.04951   0.05335   0.05583
     Eigenvalues ---    0.05763   0.06016   0.06776   0.07507   0.07657
     Eigenvalues ---    0.08409   0.08647   0.11733   0.12368   0.12727
     Eigenvalues ---    0.13297   0.13724   0.15731   0.15993   0.16232
     Eigenvalues ---    0.17031   0.17051   0.17816   0.20169   0.21067
     Eigenvalues ---    0.23688   0.25119   0.27208   0.28707   0.29870
     Eigenvalues ---    0.31165   0.31671   0.33645   0.34033   0.36003
     Eigenvalues ---    0.36033   0.36087   0.36278   0.36301   0.36508
     Eigenvalues ---    0.36971   0.37103   0.42069   0.45697   0.45763
     Eigenvalues ---    0.47158   0.50519   0.51115   0.52239   0.55164
     Eigenvalues ---    0.56207   0.57199   0.57880   0.58111   0.78743
     Eigenvalues ---    0.82129
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7
 RFO step:  Lambda=-2.30997203D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  1.83D-04 SmlDif=  1.00D-05
 RMS Error=  0.4375568368D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.30349    0.18690    0.43071    0.07891
 Iteration  1 RMS(Cart)=  0.00406412 RMS(Int)=  0.00004656
 Iteration  2 RMS(Cart)=  0.00001856 RMS(Int)=  0.00004016
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004016
 ITry= 1 IFail=0 DXMaxC= 2.18D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86752   0.00002   0.00020  -0.00002   0.00014   2.86766
    R2        2.46408  -0.00009  -0.00002  -0.00011  -0.00013   2.46396
    R3        2.30348  -0.00003   0.00011  -0.00011  -0.00002   2.30346
    R4        2.88105  -0.00005   0.00024  -0.00025  -0.00002   2.88103
    R5        2.77465   0.00005  -0.00009   0.00016   0.00007   2.77472
    R6        2.05735   0.00004   0.00011  -0.00007   0.00004   2.05739
    R7        2.04883   0.00000   0.00002  -0.00003  -0.00001   2.04883
    R8        2.05202  -0.00001   0.00001   0.00000   0.00000   2.05203
    R9        2.05131   0.00005   0.00000   0.00012   0.00012   2.05143
   R10        1.91941   0.00005   0.00003   0.00001   0.00005   1.91945
   R11        1.91141   0.00001   0.00008  -0.00005   0.00003   1.91144
   R12        3.84027   0.00004   0.00046   0.00008   0.00061   3.84087
   R13        3.75483   0.00000   0.00147   0.00111   0.00257   3.75740
   R14        1.81314  -0.00006   0.00004  -0.00009  -0.00005   1.81309
   R15        3.84430   0.00001  -0.00060  -0.00071  -0.00130   3.84300
   R16        4.67070   0.00000   0.00032   0.00129   0.00160   4.67230
   R17        3.85444  -0.00011  -0.00091  -0.00011  -0.00097   3.85347
   R18        3.82213   0.00001   0.00066  -0.00025   0.00041   3.82254
   R19        2.84718  -0.00003   0.00023  -0.00027  -0.00007   2.84711
   R20        2.45699   0.00000   0.00001  -0.00002  -0.00001   2.45698
   R21        2.31059   0.00006   0.00014  -0.00012  -0.00002   2.31058
   R22        2.88636  -0.00011  -0.00006   0.00008   0.00002   2.88637
   R23        2.77401  -0.00008  -0.00013   0.00014   0.00002   2.77403
   R24        2.05248  -0.00001   0.00003  -0.00003  -0.00001   2.05248
   R25        2.04956   0.00000   0.00008  -0.00008   0.00000   2.04956
   R26        2.05267  -0.00005   0.00003  -0.00002   0.00001   2.05269
   R27        2.04791   0.00000   0.00001  -0.00001   0.00000   2.04791
   R28        1.92570   0.00002   0.00003  -0.00001   0.00002   1.92572
   R29        1.91646  -0.00002   0.00004  -0.00006  -0.00004   1.91642
   R30        3.65495   0.00002  -0.00088   0.00162   0.00073   3.65569
   R31        3.88907   0.00000  -0.00186   0.00012  -0.00177   3.88729
   R32        1.82102   0.00000  -0.00002   0.00003   0.00001   1.82103
   R33        1.80772   0.00001  -0.00002   0.00004   0.00003   1.80774
   R34        1.80760   0.00002  -0.00001   0.00002   0.00001   1.80761
   R35        1.82371   0.00001   0.00008  -0.00003   0.00004   1.82376
   R36        1.80491   0.00000   0.00002  -0.00002   0.00000   1.80491
    A1        2.09203  -0.00014   0.00017  -0.00033  -0.00017   2.09186
    A2        2.12243   0.00003  -0.00004   0.00007   0.00003   2.12246
    A3        2.06812   0.00011  -0.00012   0.00026   0.00014   2.06826
    A4        1.98766  -0.00002   0.00028  -0.00023   0.00003   1.98769
    A5        1.88029  -0.00003  -0.00051   0.00030  -0.00019   1.88010
    A6        1.83116   0.00005   0.00006  -0.00002   0.00005   1.83121
    A7        1.96965  -0.00001  -0.00022   0.00006  -0.00016   1.96950
    A8        1.90634  -0.00004   0.00013  -0.00005   0.00008   1.90643
    A9        1.88098   0.00008   0.00028  -0.00007   0.00021   1.88119
   A10        1.89819   0.00001  -0.00009   0.00023   0.00014   1.89833
   A11        1.94132  -0.00004  -0.00008  -0.00012  -0.00020   1.94112
   A12        1.95864  -0.00003   0.00052  -0.00018   0.00033   1.95897
   A13        1.89902   0.00001  -0.00006  -0.00001  -0.00007   1.89895
   A14        1.86717   0.00003  -0.00015   0.00018   0.00002   1.86719
   A15        1.89725   0.00002  -0.00015  -0.00007  -0.00023   1.89702
   A16        1.92990   0.00011   0.00078   0.00001   0.00065   1.93055
   A17        1.92405  -0.00006  -0.00010  -0.00019  -0.00029   1.92376
   A18        1.95907  -0.00001  -0.00007  -0.00009  -0.00014   1.95892
   A19        1.87076  -0.00004  -0.00054   0.00018  -0.00034   1.87042
   A20        1.94054  -0.00003   0.00093  -0.00043   0.00063   1.94117
   A21        1.83528   0.00001  -0.00112   0.00055  -0.00059   1.83470
   A22        2.79860   0.00000  -0.00177  -0.00067  -0.00214   2.79646
   A23        1.98745  -0.00024   0.00005  -0.00088  -0.00083   1.98661
   A24        2.00514   0.00000   0.00014   0.00015   0.00034   2.00548
   A25        1.41195   0.00000  -0.00026   0.00057   0.00027   1.41223
   A26        1.70482   0.00002   0.00049  -0.00063  -0.00012   1.70469
   A27        1.73516   0.00000   0.00037  -0.00010   0.00030   1.73546
   A28        2.84112   0.00002  -0.00228   0.00241   0.00011   2.84123
   A29        1.71668  -0.00010  -0.00171  -0.00108  -0.00279   1.71389
   A30        2.72105   0.00014   0.00374  -0.00037   0.00341   2.72445
   A31        1.59482   0.00004  -0.00008   0.00045   0.00037   1.59519
   A32        1.84002  -0.00004  -0.00204   0.00141  -0.00068   1.83934
   A33        1.72193  -0.00005   0.00175  -0.00179  -0.00004   1.72189
   A34        1.42085   0.00001   0.00014  -0.00005   0.00007   1.42092
   A35        2.00621   0.00000  -0.00005   0.00010   0.00004   2.00625
   A36        2.13686  -0.00001  -0.00014   0.00004  -0.00009   2.13678
   A37        2.13989   0.00002   0.00019  -0.00014   0.00005   2.13994
   A38        1.91499   0.00005   0.00028  -0.00030   0.00000   1.91499
   A39        1.87739   0.00001  -0.00017   0.00010  -0.00006   1.87733
   A40        1.87698  -0.00002   0.00014   0.00004   0.00015   1.87713
   A41        1.95297  -0.00008  -0.00027   0.00015  -0.00014   1.95283
   A42        1.90608   0.00002  -0.00019   0.00021   0.00003   1.90611
   A43        1.93372   0.00003   0.00023  -0.00021   0.00003   1.93374
   A44        1.90515  -0.00005  -0.00030   0.00018  -0.00012   1.90502
   A45        1.93582  -0.00009   0.00016  -0.00012   0.00004   1.93586
   A46        1.92933   0.00004   0.00008  -0.00005   0.00004   1.92936
   A47        1.89907   0.00006  -0.00004   0.00003  -0.00001   1.89906
   A48        1.89272   0.00002  -0.00004   0.00004   0.00000   1.89272
   A49        1.90101   0.00004   0.00013  -0.00007   0.00006   1.90106
   A50        1.93903   0.00004  -0.00033   0.00031  -0.00002   1.93901
   A51        1.86353  -0.00006   0.00052  -0.00044   0.00005   1.86359
   A52        1.93178   0.00003  -0.00033   0.00034   0.00010   1.93188
   A53        1.91846  -0.00001  -0.00002  -0.00014  -0.00014   1.91832
   A54        1.93847  -0.00003   0.00009  -0.00013  -0.00007   1.93841
   A55        1.86978   0.00003   0.00010   0.00003   0.00008   1.86986
   A56        2.73286   0.00000   0.00142  -0.00100   0.00063   2.73349
   A57        1.93848  -0.00001   0.00024  -0.00026  -0.00002   1.93846
   A58        1.98915  -0.00004  -0.00057   0.00027  -0.00027   1.98887
   A59        1.33794  -0.00001   0.00020   0.00047   0.00088   1.33882
   A60        2.04754  -0.00004  -0.00203   0.00194  -0.00007   2.04747
   A61        2.06874   0.00005   0.00245  -0.00174   0.00067   2.06941
   A62        2.05243  -0.00002  -0.00024   0.00002  -0.00026   2.05218
   A63        2.08149   0.00002  -0.00047  -0.00064  -0.00109   2.08040
   A64        1.84963   0.00000  -0.00001   0.00004   0.00002   1.84965
   A65        1.61828   0.00000  -0.00232   0.00161  -0.00071   1.61757
   A66        2.13366   0.00001   0.00021  -0.00038  -0.00017   2.13349
   A67        1.86145   0.00000  -0.00012   0.00002  -0.00010   1.86135
   A68        2.99867  -0.00004   0.00088   0.00008   0.00094   2.99961
   A69        2.95868  -0.00015   0.00371  -0.00380  -0.00008   2.95860
    D1        0.79006  -0.00006  -0.00073  -0.00201  -0.00273   0.78733
    D2        2.98886  -0.00012  -0.00121  -0.00185  -0.00307   2.98579
    D3       -1.29357  -0.00002  -0.00109  -0.00181  -0.00289  -1.29646
    D4       -2.38925   0.00000  -0.00075  -0.00190  -0.00264  -2.39189
    D5       -0.19046  -0.00007  -0.00124  -0.00174  -0.00297  -0.19343
    D6        1.81030   0.00003  -0.00111  -0.00170  -0.00280   1.80750
    D7       -0.03148  -0.00004   0.00081  -0.00175  -0.00093  -0.03242
    D8       -3.13652  -0.00009   0.00083  -0.00185  -0.00102  -3.13754
    D9       -0.01468   0.00006  -0.00032   0.00485   0.00453  -0.01016
   D10        3.08969   0.00010  -0.00034   0.00495   0.00461   3.09430
   D11        3.11692  -0.00003  -0.00018   0.00380   0.00362   3.12054
   D12        1.02579  -0.00002   0.00000   0.00374   0.00374   1.02953
   D13       -1.10400   0.00001  -0.00011   0.00405   0.00394  -1.10006
   D14        0.96603   0.00005   0.00047   0.00352   0.00398   0.97000
   D15       -1.12510   0.00006   0.00065   0.00346   0.00410  -1.12100
   D16        3.02830   0.00008   0.00053   0.00377   0.00430   3.03260
   D17       -1.12580  -0.00001   0.00016   0.00360   0.00376  -1.12204
   D18        3.06626   0.00000   0.00034   0.00354   0.00388   3.07014
   D19        0.93647   0.00002   0.00023   0.00386   0.00408   0.94055
   D20        2.47155   0.00008   0.00387  -0.00294   0.00099   2.47254
   D21       -1.74610   0.00006   0.00362  -0.00283   0.00080  -1.74530
   D22        0.29353   0.00004   0.00211  -0.00232  -0.00022   0.29332
   D23       -1.60224   0.00001   0.00369  -0.00295   0.00078  -1.60146
   D24        0.46330   0.00000   0.00343  -0.00285   0.00058   0.46388
   D25        2.50293  -0.00003   0.00193  -0.00233  -0.00043   2.50250
   D26        0.50412   0.00001   0.00391  -0.00303   0.00092   0.50505
   D27        2.56966  -0.00001   0.00365  -0.00292   0.00073   2.57039
   D28       -1.67389  -0.00004   0.00215  -0.00241  -0.00028  -1.67418
   D29       -2.22018  -0.00005  -0.02131   0.00063  -0.02070  -2.24088
   D30        1.96526  -0.00002  -0.02130   0.00075  -0.02051   1.94475
   D31       -0.03166   0.00000  -0.02014   0.00021  -0.01994  -0.05160
   D32       -0.24948  -0.00002  -0.00192   0.00360   0.00169  -0.24779
   D33       -1.94757   0.00009  -0.00008   0.00455   0.00448  -1.94309
   D34        2.46597   0.00012   0.00185   0.00325   0.00515   2.47111
   D35        0.87151   0.00008   0.00074   0.00318   0.00390   0.87541
   D36       -2.42162  -0.00014  -0.00360   0.00398   0.00047  -2.42116
   D37        2.16347  -0.00003  -0.00175   0.00493   0.00326   2.16673
   D38        0.29383   0.00001   0.00017   0.00363   0.00392   0.29775
   D39       -1.30063  -0.00004  -0.00094   0.00356   0.00268  -1.29796
   D40        1.84263  -0.00008  -0.00279   0.00367   0.00089   1.84352
   D41        0.14454   0.00002  -0.00094   0.00461   0.00368   0.14822
   D42       -1.72511   0.00006   0.00098   0.00332   0.00434  -1.72076
   D43        2.96362   0.00001  -0.00012   0.00325   0.00310   2.96672
   D44       -0.15007   0.00000   0.02214  -0.00337   0.01871  -0.13136
   D45       -2.14699   0.00002   0.02217  -0.00356   0.01859  -2.12839
   D46        1.87949   0.00001   0.02181  -0.00387   0.01791   1.89740
   D47        0.14999  -0.00002   0.00124  -0.00465  -0.00341   0.14658
   D48        1.83428   0.00002   0.00196  -0.00507  -0.00310   1.83117
   D49       -1.46854  -0.00002   0.00111  -0.00568  -0.00458  -1.47312
   D50       -2.72172  -0.00003   0.00363  -0.00686  -0.00322  -2.72494
   D51       -2.56040  -0.00002   0.00443  -0.00382   0.00063  -2.55977
   D52        1.63105   0.00001   0.00432  -0.00355   0.00078   1.63183
   D53       -0.39826  -0.00001   0.00407  -0.00351   0.00061  -0.39766
   D54       -1.01147   0.00001   0.00506  -0.00270   0.00238  -1.00909
   D55       -3.10320   0.00004   0.00495  -0.00244   0.00253  -3.10067
   D56        1.15067   0.00002   0.00471  -0.00240   0.00235   1.15302
   D57        1.96462  -0.00004   0.00424  -0.00343   0.00082   1.96544
   D58       -0.12712   0.00000   0.00414  -0.00317   0.00097  -0.12615
   D59       -2.15643  -0.00002   0.00389  -0.00312   0.00079  -2.15563
   D60        0.27728   0.00001   0.00214  -0.00138   0.00076   0.27805
   D61       -1.81445   0.00004   0.00203  -0.00111   0.00091  -1.81354
   D62        2.43943   0.00002   0.00179  -0.00107   0.00073   2.44016
   D63        1.49899   0.00002   0.00081   0.00012   0.00099   1.49998
   D64        2.59513   0.00011   0.00322  -0.00007   0.00317   2.59831
   D65       -1.96594   0.00001   0.00156  -0.00118   0.00041  -1.96553
   D66       -0.14339  -0.00002  -0.00070   0.00045  -0.00027  -0.14366
   D67        1.24848   0.00003   0.00270  -0.00167   0.00103   1.24950
   D68       -2.90645  -0.00003   0.00243  -0.00161   0.00082  -2.90563
   D69       -0.82286  -0.00001   0.00269  -0.00179   0.00090  -0.82196
   D70       -1.87101   0.00001   0.00294  -0.00181   0.00111  -1.86990
   D71        0.25725  -0.00005   0.00268  -0.00175   0.00090   0.25815
   D72        2.34084  -0.00003   0.00293  -0.00193   0.00098   2.34182
   D73       -3.11010  -0.00001   0.00071  -0.00055   0.00016  -3.10994
   D74        0.00934   0.00001   0.00047  -0.00040   0.00007   0.00942
   D75       -0.02856   0.00005  -0.00097   0.00062  -0.00032  -0.02888
   D76        3.13683   0.00003  -0.00070   0.00046  -0.00023   3.13660
   D77       -3.09691  -0.00002   0.00237  -0.00220   0.00018  -3.09674
   D78        1.09403   0.00000   0.00251  -0.00227   0.00024   1.09427
   D79       -1.01648  -0.00001   0.00218  -0.00207   0.00012  -1.01635
   D80        1.10381  -0.00002   0.00256  -0.00222   0.00034   1.10415
   D81       -0.98843   0.00001   0.00270  -0.00229   0.00041  -0.98803
   D82       -3.09894   0.00000   0.00238  -0.00209   0.00029  -3.09865
   D83       -1.04363  -0.00001   0.00258  -0.00220   0.00038  -1.04325
   D84       -3.13588   0.00001   0.00272  -0.00228   0.00044  -3.13543
   D85        1.03681   0.00001   0.00240  -0.00207   0.00033   1.03713
   D86       -0.34304   0.00001  -0.00296   0.00188  -0.00106  -0.34410
   D87        1.71570  -0.00005  -0.00253   0.00145  -0.00110   1.71461
   D88       -2.50136  -0.00003  -0.00236   0.00131  -0.00113  -2.50249
   D89        1.76145   0.00003  -0.00288   0.00167  -0.00119   1.76026
   D90       -2.46300  -0.00003  -0.00246   0.00123  -0.00122  -2.46422
   D91       -0.39688  -0.00002  -0.00229   0.00110  -0.00125  -0.39813
   D92       -2.39004   0.00002  -0.00315   0.00190  -0.00122  -2.39126
   D93       -0.33130  -0.00004  -0.00272   0.00146  -0.00126  -0.33256
   D94        1.73482  -0.00002  -0.00255   0.00133  -0.00129   1.73353
   D95        0.13180  -0.00001  -0.00328   0.00165  -0.00166   0.13014
   D96        2.03128  -0.00003  -0.00421   0.00202  -0.00223   2.02905
   D97       -1.90755   0.00003  -0.00443   0.00279  -0.00165  -1.90920
   D98       -0.00807   0.00001  -0.00537   0.00316  -0.00221  -0.01028
   D99        2.17353   0.00000  -0.00333   0.00209  -0.00120   2.17233
   D100      -2.21018  -0.00002  -0.00426   0.00246  -0.00177  -2.21194
   D101       0.44564  -0.00002   0.00199  -0.00177   0.00021   0.44585
   D102       2.60810   0.00003   0.00139  -0.00121   0.00021   2.60831
   D103      -1.57979   0.00002   0.00148  -0.00144   0.00005  -1.57974
   D104      -0.17536   0.00003  -0.00739   0.00467  -0.00276  -0.17813
   D105       1.81591  -0.00002  -0.00949   0.00708  -0.00243   1.81348
   D106      -2.19041  -0.00002  -0.01037   0.00643  -0.00397  -2.19439
         Item               Value     Threshold  Converged?
 Maximum Force            0.000238     0.000450     YES
 RMS     Force            0.000048     0.000300     YES
 Maximum Displacement     0.021816     0.001800     NO 
 RMS     Displacement     0.004068     0.001200     NO 
 Predicted change in Energy=-6.182440D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  8 00:55:04 2021, MaxMem=  4294967296 cpu:        76.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.588698   -0.281266   -1.159537
      2          6           0       -2.748487    0.779669   -0.086369
      3          6           0       -4.064260    0.690725    0.678592
      4          1           0       -4.081948    1.468467    1.433758
      5          1           0       -4.170715   -0.273449    1.166633
      6          1           0       -4.924548    0.852542    0.036577
      7          7           0       -1.573181    0.708615    0.790880
      8          1           0       -2.707748    1.727336   -0.620775
      9          1           0       -1.280389    1.639559    1.072529
     10          1           0       -1.797136    0.197982    1.634804
     11          8           0       -3.579944   -0.544580   -1.964630
     12          1           0       -4.373341   -0.037149   -1.781400
     13          8           0       -1.536397   -0.875506   -1.318751
     14         29           0       -0.039647   -0.319130   -0.059458
     15         17           0       -0.089667   -2.285717    1.438265
     16          6           0        2.410056   -0.332079   -1.321935
     17          6           0        2.604457    0.846354   -0.403554
     18          6           0        2.594860    2.139864   -1.215775
     19          1           0        2.780717    2.977747   -0.552659
     20          1           0        1.634778    2.284895   -1.702720
     21          1           0        3.372370    2.120831   -1.970454
     22          7           0        1.524605    0.816228    0.590377
     23          1           0        3.572607    0.732203    0.075319
     24          1           0        1.859038    0.389775    1.453365
     25          1           0        1.215180    1.754077    0.820914
     26          8           0        3.427175   -0.607497   -2.083562
     27          1           0        3.232784   -1.350320   -2.665838
     28          8           0        1.364971   -0.965370   -1.363738
     29          8           0       -0.113038    3.216843    1.393343
     30          8           0        2.271643   -0.768224    2.947054
     31          1           0       -0.052934    3.543172    2.290568
     32          1           0        1.637450   -1.437449    2.661857
     33          1           0        3.114697   -1.208932    3.032404
     34          1           0       -0.224498    3.988644    0.839377
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517500   0.000000
     3  C    2.549660   1.524577   0.000000
     4  H    3.466488   2.136199   1.084192   0.000000
     5  H    2.813167   2.168364   1.085886   1.764513   0.000000
     6  H    2.858742   2.180749   1.085570   1.743976   1.764411
     7  N    2.411486   1.468318   2.493673   2.698996   2.802289
     8  H    2.083007   1.088725   2.145470   2.485265   3.055853
     9  H    3.222322   2.058584   2.967392   2.829928   3.467339
    10  H    2.943568   2.050821   2.509381   2.622006   2.464815
    11  O    1.303871   2.443936   2.957560   3.981633   3.198020
    12  H    1.905587   2.486056   2.583968   3.562167   2.964422
    13  O    1.218937   2.393227   3.582255   4.421577   3.671408
    14  Cu   2.776557   2.923337   4.214503   4.665340   4.309421
    15  Cl   4.124507   4.334793   5.023316   5.480167   4.558285
    16  C    5.001649   5.419702   6.853102   7.278868   7.035834
    17  C    5.367671   5.362748   6.757740   6.962094   7.044317
    18  C    5.721390   5.628237   7.073367   7.214608   7.567890
    19  H    6.310315   5.968339   7.321214   7.302051   7.864391
    20  H    4.971717   4.908290   6.378955   6.571530   6.962906
    21  H    6.477807   6.543193   8.022849   8.220772   8.513050
    22  N    4.602819   4.326504   5.590970   5.707025   5.827189
    23  H    6.365034   6.323340   7.660770   7.808947   7.884246
    24  H    5.201913   4.873611   5.981330   6.038152   6.072891
    25  H    4.747030   4.181303   5.387344   5.340105   5.765263
    26  O    6.095160   6.637154   8.089282   8.547988   8.270628
    27  H    6.107493   6.853183   8.282387   8.846330   8.405908
    28  O    4.017611   4.647298   6.032439   6.589270   6.125795
    29  O    4.988271   3.882648   4.743870   4.337130   5.357078
    30  O    6.381546   6.066245   6.886082   6.903692   6.702140
    31  H    5.741049   4.533518   5.179350   4.612102   5.725902
    32  H    5.813788   5.630701   6.400934   6.531775   6.109449
    33  H    7.138742   6.932402   7.790157   7.843202   7.578486
    34  H    5.274204   4.186293   5.064178   4.645912   5.817660
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438218   0.000000
     8  H    2.472160   2.077933   0.000000
     9  H    3.869430   1.015731   2.216379   0.000000
    10  H    3.572602   1.011489   2.873286   1.631357   0.000000
    11  O    2.786528   3.631863   2.779978   4.391213   4.084817
    12  H    2.097718   3.874750   2.689732   4.530189   4.285158
    13  O    4.037652   2.638435   2.938370   3.479844   3.153388
    14  Cu   5.024370   2.032502   3.409085   2.580174   2.495335
    15  Cl   5.932072   3.403814   5.215227   4.118176   3.020404
    16  C    7.552833   4.627441   5.561001   4.820809   5.169501
    17  C    7.541861   4.347218   5.389140   4.230842   4.893803
    18  C    7.730917   4.842283   5.351809   4.528156   5.584473
    19  H    8.014662   5.090234   5.629513   4.574338   5.785225
    20  H    6.935527   4.358176   4.509879   4.076354   5.222289
    21  H    8.629923   5.837619   6.240537   5.580280   6.589311
    22  N    6.472989   3.106132   4.495533   2.962825   3.536526
    23  H    8.498095   5.195356   6.396694   5.036794   5.617074
    24  H    6.945393   3.510082   5.191017   3.400441   3.665694
    25  H    6.254935   2.978062   4.179539   2.510835   3.486818
    26  O    8.739450   5.915922   6.725212   6.096830   6.462853
    27  H    8.871173   6.267808   6.996011   6.579019   6.796533
    28  O    6.695053   4.009657   4.938593   4.440606   4.510384
    29  O    5.530041   2.964151   3.606636   1.988330   3.465258
    30  O    7.929875   4.648958   6.614496   4.682755   4.382980
    31  H    6.004381   3.548934   4.338343   2.571772   3.829173
    32  H    7.429399   4.291188   6.298593   4.528545   3.940285
    33  H    8.823497   5.538737   7.474506   5.592118   5.297055
    34  H    5.707021   3.546814   3.662252   2.586013   4.180312
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959447   0.000000
    13  O    2.168584   2.994184   0.000000
    14  Cu   4.026688   4.671777   2.033626   0.000000
    15  Cl   5.176224   5.811383   3.418021   2.472477   0.000000
    16  C    6.028127   6.805334   3.983693   2.755913   4.205237
    17  C    6.528283   7.167196   4.577015   2.909990   4.523325
    18  C    6.774602   7.322236   5.115696   3.784752   5.816905
    19  H    7.406650   7.860022   5.837117   4.366589   6.317194
    20  H    5.938674   6.441706   4.493542   3.504990   5.807753
    21  H    7.445745   8.042926   5.787810   4.609465   6.559171
    22  N    5.868243   6.413996   3.984529   2.039168   3.598173
    23  H    7.546559   8.196182   5.534445   3.764551   4.937379
    24  H    6.491397   7.034808   4.562296   2.529068   3.309975
    25  H    6.003025   6.419666   4.366241   2.578340   4.289952
    26  O    7.008411   7.827174   5.029296   4.024799   5.252415
    27  H    6.895954   7.769156   4.978472   4.308755   5.362584
    28  O    4.999033   5.827887   2.903108   2.022801   3.422062
    29  O    6.119128   6.230380   5.111627   3.823496   5.502794
    30  O    7.643019   8.188319   5.719246   3.818751   3.186693
    31  H    6.874317   6.932932   5.895131   4.521082   5.890987
    32  H    7.030135   7.604800   5.121945   3.386568   2.280278
    33  H    8.380330   8.978669   6.377805   4.505690   3.737471
    34  H    6.298539   6.347313   5.480744   4.404428   6.304320
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506626   0.000000
    18  C    2.481114   1.527404   0.000000
    19  H    3.418205   2.143860   1.084580   0.000000
    20  H    2.755832   2.167374   1.086235   1.765180   0.000000
    21  H    2.713558   2.160823   1.083708   1.759119   1.765736
    22  N    2.399911   1.467954   2.481864   2.748912   2.725329
    23  H    2.106310   1.086124   2.145792   2.462501   3.054089
    24  H    2.920100   2.052380   3.275447   3.401650   3.688177
    25  H    3.220494   2.062371   2.490071   2.415570   2.612769
    26  O    1.300178   2.369172   2.998966   3.951651   3.423983
    27  H    1.876105   3.215292   3.832886   4.837567   4.086075
    28  O    1.222704   2.395960   3.343202   4.267359   3.279013
    29  O    5.131627   4.029000   3.911534   3.495413   3.675458
    30  O    4.293442   3.734194   5.088280   5.151645   5.598887
    31  H    5.842437   4.646811   4.612432   4.053791   4.514198
    32  H    4.205872   3.943045   5.361887   5.579796   5.736321
    33  H    4.497295   4.036131   5.434307   5.522001   6.067816
    34  H    5.502799   4.407023   3.948471   3.462802   3.580772
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416735   0.000000
    23  H    2.480639   2.113447   0.000000
    24  H    4.124229   1.019046   2.225440   0.000000
    25  H    3.546789   1.014127   2.675369   1.635808   0.000000
    26  O    2.731222   3.577250   2.544939   3.995430   4.348096
    27  H    3.542871   4.267873   3.459237   4.677921   5.085809
    28  O    3.731272   2.649177   3.134692   3.164899   3.491495
    29  O    4.966330   3.014894   4.636228   3.447464   2.057067
    30  O    5.808625   2.936406   3.491511   1.934505   3.463897
    31  H    5.649076   3.579875   5.094450   3.781595   2.639859
    32  H    6.093406   3.063138   3.891323   2.201885   3.708533
    33  H    6.015173   3.548684   3.566796   2.574083   4.156714
    34  H    4.931666   3.631196   5.060257   4.203565   2.658252
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963649   0.000000
    28  O    2.213347   2.309194   0.000000
    29  O    6.264787   6.966380   5.222731   0.000000
    30  O    5.164125   5.724263   4.409518   4.897090   0.000000
    31  H    6.962200   7.701180   5.974225   0.956617   4.941940
    32  H    5.139157   5.562105   4.062329   5.131839   0.965091
    33  H    5.160666   5.701219   4.737819   5.717716   0.955116
    34  H    6.557652   7.262497   5.649990   0.956544   5.770686
                   31         32         33         34
    31  H    0.000000
    32  H    5.272745   0.000000
    33  H    5.759053   1.540060   0.000000
    34  H    1.527689   6.019199   6.555485   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.57D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.584456   -0.328097   -1.150274
      2          6           0       -2.745640    0.774686   -0.120374
      3          6           0       -4.063360    0.717479    0.644267
      4          1           0       -4.081994    1.524547    1.367984
      5          1           0       -4.172086   -0.226491    1.169858
      6          1           0       -4.921908    0.854625   -0.005770
      7          7           0       -1.572541    0.737226    0.761892
      8          1           0       -2.702535    1.700394   -0.691801
      9          1           0       -1.279377    1.678293    1.007160
     10          1           0       -1.799114    0.260660    1.624828
     11          8           0       -3.574049   -0.622075   -1.946742
     12          1           0       -4.367312   -0.106962   -1.785713
     13          8           0       -1.532446   -0.929268   -1.283232
     14         29           0       -0.038118   -0.324988   -0.043287
     15         17           0       -0.093987   -2.230642    1.531040
     16          6           0        2.414615   -0.390479   -1.298224
     17          6           0        2.608128    0.823211   -0.426772
     18          6           0        2.601960    2.083536   -1.289619
     19          1           0        2.787161    2.946840   -0.659761
     20          1           0        1.643223    2.210156   -1.784290
     21          1           0        3.381271    2.033815   -2.041035
     22          7           0        1.525841    0.833604    0.564911
     23          1           0        3.574987    0.727119    0.058630
     24          1           0        1.857703    0.441329    1.444936
     25          1           0        1.216921    1.780170    0.757351
     26          8           0        3.433262   -0.696908   -2.045836
     27          1           0        3.239439   -1.462014   -2.598705
     28          8           0        1.368919   -1.023847   -1.317479
     29          8           0       -0.111022    3.265840    1.268111
     30          8           0        2.265382   -0.657010    2.984338
     31          1           0       -0.052718    3.627397    2.151849
     32          1           0        1.631123   -1.336351    2.724315
     33          1           0        3.107727   -1.094863    3.089155
     34          1           0       -0.220267    4.015203    0.683732
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4518746      0.2634488      0.2617958
 Leave Link  202 at Tue Jun  8 00:55:04 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.7890745503 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2650
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     158
 GePol: Fraction of low-weight points (<1% of avg)   =       5.96%
 GePol: Cavity surface area                          =    351.908 Ang**2
 GePol: Cavity volume                                =    360.817 Ang**3
 Leave Link  301 at Tue Jun  8 00:55:04 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.30D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.77D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  8 00:55:06 2021, MaxMem=  4294967296 cpu:        27.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  8 00:55:07 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999807    0.019646    0.000155    0.000658 Ang=   2.25 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97978898001    
 Leave Link  401 at Tue Jun  8 00:55:29 2021, MaxMem=  4294967296 cpu:       328.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21067500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2646.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.63D-15 for   2004   1091.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.66D-15 for   2646.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.86D-12 for   1915   1884.
 E= -2900.40877961851    
 DIIS: error= 2.42D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40877961851     IErMin= 1 ErrMin= 2.42D-04
 ErrMax= 2.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 2.28D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=2.71D-04 MaxDP=3.80D-02              OVMax= 1.47D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.45D-04    CP:  1.00D+00
 E= -2900.40883867969     Delta-E=       -0.000059061184 Rises=F Damp=F
 DIIS: error= 3.55D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40883867969     IErMin= 2 ErrMin= 3.55D-05
 ErrMax= 3.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-06 BMatP= 2.28D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.932D-01 0.109D+01
 Coeff:     -0.932D-01 0.109D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.00D-05 MaxDP=5.73D-03 DE=-5.91D-05 OVMax= 4.14D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  1.00D+00  1.14D+00
 E= -2900.40884122880     Delta-E=       -0.000002549113 Rises=F Damp=F
 DIIS: error= 5.98D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40884122880     IErMin= 3 ErrMin= 5.98D-06
 ErrMax= 5.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 4.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-01 0.582D-01 0.957D+00
 Coeff:     -0.156D-01 0.582D-01 0.957D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.88D-06 MaxDP=1.42D-03 DE=-2.55D-06 OVMax= 1.01D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.23D-06    CP:  1.00D+00  1.12D+00  8.90D-01
 E= -2900.40884134152     Delta-E=       -0.000000112718 Rises=F Damp=F
 DIIS: error= 5.97D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40884134152     IErMin= 4 ErrMin= 5.97D-06
 ErrMax= 5.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 3.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-02-0.909D-01 0.499D+00 0.589D+00
 Coeff:      0.198D-02-0.909D-01 0.499D+00 0.589D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.04D-06 MaxDP=1.01D-03 DE=-1.13D-07 OVMax= 5.55D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.43D-06    CP:  1.00D+00  1.13D+00  1.01D+00  7.13D-01
 E= -2900.40884140415     Delta-E=       -0.000000062625 Rises=F Damp=F
 DIIS: error= 3.46D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40884140415     IErMin= 5 ErrMin= 3.46D-06
 ErrMax= 3.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 2.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-02-0.394D-01 0.129D+00 0.216D+00 0.692D+00
 Coeff:      0.178D-02-0.394D-01 0.129D+00 0.216D+00 0.692D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.52D-06 MaxDP=5.78D-04 DE=-6.26D-08 OVMax= 4.90D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.57D-06    CP:  1.00D+00  1.13D+00  1.01D+00  7.61D-01  7.69D-01
 E= -2900.40884141721     Delta-E=       -0.000000013063 Rises=F Damp=F
 DIIS: error= 3.28D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40884141721     IErMin= 6 ErrMin= 3.28D-06
 ErrMax= 3.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-03 0.121D-01-0.108D+00-0.913D-01 0.343D+00 0.844D+00
 Coeff:      0.140D-03 0.121D-01-0.108D+00-0.913D-01 0.343D+00 0.844D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=2.06D-04 DE=-1.31D-08 OVMax= 6.66D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.73D-07    CP:  1.00D+00  1.13D+00  1.04D+00  7.58D-01  1.20D+00
                    CP:  1.47D+00
 E= -2900.40884143257     Delta-E=       -0.000000015357 Rises=F Damp=F
 DIIS: error= 2.93D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40884143257     IErMin= 7 ErrMin= 2.93D-06
 ErrMax= 2.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.746D-03 0.167D-01-0.514D-01-0.795D-01-0.322D+00 0.288D-01
 Coeff-Com:  0.141D+01
 Coeff:     -0.746D-03 0.167D-01-0.514D-01-0.795D-01-0.322D+00 0.288D-01
 Coeff:      0.141D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.18D-06 MaxDP=2.21D-04 DE=-1.54D-08 OVMax= 1.06D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.69D-07    CP:  1.00D+00  1.13D+00  1.04D+00  8.56D-01  1.56D+00
                    CP:  2.30D+00  1.99D+00
 E= -2900.40884145203     Delta-E=       -0.000000019464 Rises=F Damp=F
 DIIS: error= 2.44D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40884145203     IErMin= 8 ErrMin= 2.44D-06
 ErrMax= 2.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 6.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-03-0.772D-02 0.881D-01 0.695D-01-0.353D+00-0.833D+00
 Coeff-Com:  0.256D+00 0.178D+01
 Coeff:     -0.292D-03-0.772D-02 0.881D-01 0.695D-01-0.353D+00-0.833D+00
 Coeff:      0.256D+00 0.178D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.53D-06 MaxDP=3.84D-04 DE=-1.95D-08 OVMax= 1.84D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.58D-06    CP:  1.00D+00  1.13D+00  1.07D+00  9.15D-01  2.20D+00
                    CP:  3.00D+00  3.00D+00  2.35D+00
 E= -2900.40884147754     Delta-E=       -0.000000025514 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40884147754     IErMin= 9 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 4.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.559D-03-0.256D-01 0.135D+00 0.149D+00 0.247D-01-0.802D+00
 Coeff-Com: -0.124D+01 0.156D+01 0.120D+01
 Coeff:      0.559D-03-0.256D-01 0.135D+00 0.149D+00 0.247D-01-0.802D+00
 Coeff:     -0.124D+01 0.156D+01 0.120D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.60D-06 MaxDP=4.95D-04 DE=-2.55D-08 OVMax= 2.39D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  1.00D+00  1.13D+00  1.12D+00  1.02D+00  2.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40884149471     Delta-E=       -0.000000017164 Rises=F Damp=F
 DIIS: error= 5.49D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40884149471     IErMin=10 ErrMin= 5.49D-07
 ErrMax= 5.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-10 BMatP= 2.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-03-0.601D-02 0.151D-01 0.275D-01 0.113D+00 0.200D-01
 Coeff-Com: -0.479D+00-0.653D-01 0.372D+00 0.100D+01
 Coeff:      0.276D-03-0.601D-02 0.151D-01 0.275D-01 0.113D+00 0.200D-01
 Coeff:     -0.479D+00-0.653D-01 0.372D+00 0.100D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=1.78D-04 DE=-1.72D-08 OVMax= 8.65D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  1.00D+00  1.13D+00  1.12D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
 E= -2900.40884149678     Delta-E=       -0.000000002075 Rises=F Damp=F
 DIIS: error= 3.08D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40884149678     IErMin=11 ErrMin= 3.08D-07
 ErrMax= 3.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-11 BMatP= 4.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-04 0.255D-02-0.174D-01-0.166D-01 0.245D-01 0.125D+00
 Coeff-Com:  0.938D-01-0.274D+00-0.102D+00 0.250D+00 0.914D+00
 Coeff:     -0.182D-04 0.255D-02-0.174D-01-0.166D-01 0.245D-01 0.125D+00
 Coeff:      0.938D-01-0.274D+00-0.102D+00 0.250D+00 0.914D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.17D-07 MaxDP=3.41D-05 DE=-2.07D-09 OVMax= 1.83D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.92D-08    CP:  1.00D+00  1.13D+00  1.13D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.22D+00
 E= -2900.40884149693     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 3.13D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40884149693     IErMin=11 ErrMin= 3.08D-07
 ErrMax= 3.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-11 BMatP= 9.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.511D-04 0.159D-02-0.623D-02-0.801D-02-0.144D-01 0.196D-01
 Coeff-Com:  0.110D+00-0.522D-01-0.872D-01-0.114D+00 0.207D+00 0.943D+00
 Coeff:     -0.511D-04 0.159D-02-0.623D-02-0.801D-02-0.144D-01 0.196D-01
 Coeff:      0.110D+00-0.522D-01-0.872D-01-0.114D+00 0.207D+00 0.943D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=1.23D-05 DE=-1.49D-10 OVMax= 5.52D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.11D-08    CP:  1.00D+00  1.13D+00  1.13D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.27D+00  1.84D+00
 E= -2900.40884149708     Delta-E=       -0.000000000145 Rises=F Damp=F
 DIIS: error= 2.84D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40884149708     IErMin=13 ErrMin= 2.84D-07
 ErrMax= 2.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-11 BMatP= 5.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-04-0.223D-02 0.150D-01 0.152D-01-0.211D-01-0.109D+00
 Coeff-Com: -0.878D-01 0.242D+00 0.905D-01-0.207D+00-0.816D+00-0.462D-01
 Coeff-Com:  0.193D+01
 Coeff:      0.153D-04-0.223D-02 0.150D-01 0.152D-01-0.211D-01-0.109D+00
 Coeff:     -0.878D-01 0.242D+00 0.905D-01-0.207D+00-0.816D+00-0.462D-01
 Coeff:      0.193D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.38D-07 MaxDP=2.75D-05 DE=-1.45D-10 OVMax= 9.58D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  1.00D+00  1.13D+00  1.13D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00
 E= -2900.40884149710     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 2.04D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40884149710     IErMin=14 ErrMin= 2.04D-07
 ErrMax= 2.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 4.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.556D-04-0.246D-02 0.120D-01 0.143D-01 0.658D-02-0.632D-01
 Coeff-Com: -0.143D+00 0.147D+00 0.121D+00 0.297D-01-0.553D+00-0.942D+00
 Coeff-Com:  0.820D+00 0.155D+01
 Coeff:      0.556D-04-0.246D-02 0.120D-01 0.143D-01 0.658D-02-0.632D-01
 Coeff:     -0.143D+00 0.147D+00 0.121D+00 0.297D-01-0.553D+00-0.942D+00
 Coeff:      0.820D+00 0.155D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.24D-07 MaxDP=3.64D-05 DE=-2.73D-11 OVMax= 1.33D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  1.00D+00  1.13D+00  1.13D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40884149736     Delta-E=       -0.000000000261 Rises=F Damp=F
 DIIS: error= 8.66D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40884149736     IErMin=15 ErrMin= 8.66D-08
 ErrMax= 8.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 2.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-04 0.283D-03-0.369D-02-0.279D-02 0.165D-01 0.342D-01
 Coeff-Com: -0.119D-01-0.746D-01 0.106D-02 0.129D+00 0.219D+00-0.357D+00
 Coeff-Com: -0.704D+00 0.627D+00 0.113D+01
 Coeff:      0.123D-04 0.283D-03-0.369D-02-0.279D-02 0.165D-01 0.342D-01
 Coeff:     -0.119D-01-0.746D-01 0.106D-02 0.129D+00 0.219D+00-0.357D+00
 Coeff:     -0.704D+00 0.627D+00 0.113D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.87D-07 MaxDP=2.17D-05 DE=-2.61D-10 OVMax= 8.11D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.24D-07    CP:  1.00D+00  1.13D+00  1.13D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
 E= -2900.40884149735     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 2.81D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2900.40884149736     IErMin=16 ErrMin= 2.81D-08
 ErrMax= 2.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 7.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.683D-05 0.748D-03-0.487D-02-0.489D-02 0.684D-02 0.338D-01
 Coeff-Com:  0.277D-01-0.749D-01-0.287D-01 0.624D-01 0.250D+00 0.358D-01
 Coeff-Com: -0.570D+00-0.405D-01 0.594D+00 0.713D+00
 Coeff:     -0.683D-05 0.748D-03-0.487D-02-0.489D-02 0.684D-02 0.338D-01
 Coeff:      0.277D-01-0.749D-01-0.287D-01 0.624D-01 0.250D+00 0.358D-01
 Coeff:     -0.570D+00-0.405D-01 0.594D+00 0.713D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.18D-08 MaxDP=5.64D-06 DE= 1.73D-11 OVMax= 2.10D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.73D-09    CP:  1.00D+00  1.13D+00  1.13D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.26D+00
 E= -2900.40884149733     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 7.75D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2900.40884149736     IErMin=17 ErrMin= 7.75D-09
 ErrMax= 7.75D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 1.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.323D-05 0.103D-03-0.393D-03-0.473D-03-0.142D-02 0.173D-02
 Coeff-Com:  0.643D-02-0.252D-02-0.579D-02-0.731D-02 0.147D-01 0.616D-01
 Coeff-Com: -0.507D-02-0.103D+00-0.520D-01 0.136D+00 0.957D+00
 Coeff:     -0.323D-05 0.103D-03-0.393D-03-0.473D-03-0.142D-02 0.173D-02
 Coeff:      0.643D-02-0.252D-02-0.579D-02-0.731D-02 0.147D-01 0.616D-01
 Coeff:     -0.507D-02-0.103D+00-0.520D-01 0.136D+00 0.957D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=1.39D-06 DE= 1.27D-11 OVMax= 4.72D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.47D-09    CP:  1.00D+00  1.13D+00  1.13D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.31D+00  1.19D+00
 E= -2900.40884149727     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 6.33D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=15 EnMin= -2900.40884149736     IErMin=18 ErrMin= 6.33D-09
 ErrMax= 6.33D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-14 BMatP= 1.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.635D-06-0.131D-03 0.922D-03 0.898D-03-0.182D-02-0.676D-02
 Coeff-Com: -0.371D-02 0.149D-01 0.433D-02-0.153D-01-0.485D-01 0.971D-02
 Coeff-Com:  0.118D+00-0.188D-01-0.138D+00-0.111D+00 0.253D+00 0.943D+00
 Coeff:      0.635D-06-0.131D-03 0.922D-03 0.898D-03-0.182D-02-0.676D-02
 Coeff:     -0.371D-02 0.149D-01 0.433D-02-0.153D-01-0.485D-01 0.971D-02
 Coeff:      0.118D+00-0.188D-01-0.138D+00-0.111D+00 0.253D+00 0.943D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.73D-09 MaxDP=3.14D-07 DE= 6.09D-11 OVMax= 2.46D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2900.40884150     A.U. after   18 cycles
            NFock= 18  Conv=0.27D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890801808745D+03 PE=-1.074457520049D+04 EE= 3.014575475694D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Tue Jun  8 00:59:37 2021, MaxMem=  4294967296 cpu:      3863.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13463749D+03


 **** Warning!!: The largest beta MO coefficient is  0.13438869D+03

 Leave Link  801 at Tue Jun  8 00:59:37 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  8 00:59:40 2021, MaxMem=  4294967296 cpu:        40.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  8 00:59:40 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  8 01:06:56 2021, MaxMem=  4294967296 cpu:      6894.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.80D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.53D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.59D-01 7.03D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.03D-03 3.97D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.22D-05 5.70D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.76D-07 4.09D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.20D-09 2.51D-06.
     35 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.62D-11 2.01D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.23D-13 1.66D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.37D-15 3.17D-09.
      1 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 2.21D-15 3.37D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  8 01:38:54 2021, MaxMem=  4294967296 cpu:     30580.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Tue Jun  8 01:39:09 2021, MaxMem=  4294967296 cpu:       222.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  8 01:39:09 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  8 01:44:25 2021, MaxMem=  4294967296 cpu:      5051.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.31350010D-01 6.13980467D+00-1.34251423D+00
 Polarizability= 1.96099780D+02 5.28457245D-02 1.68083098D+02
                -2.18131885D+00 2.01766773D+00 1.63158289D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000727    0.000065162    0.000061951
      2        6           0.000064179   -0.000091892    0.000030729
      3        6          -0.000015511    0.000003048    0.000006441
      4        1          -0.000001573    0.000016523   -0.000023590
      5        1          -0.000035057    0.000001299   -0.000051065
      6        1           0.000008566   -0.000048545   -0.000064258
      7        7          -0.000009863    0.000018103   -0.000005578
      8        1           0.000048720   -0.000018348   -0.000042164
      9        1           0.000033586   -0.000002289    0.000053822
     10        1           0.000012081    0.000016119    0.000009962
     11        8          -0.000011431    0.000046461   -0.000038321
     12        1          -0.000045095    0.000093499   -0.000035276
     13        8           0.000025783   -0.000005158    0.000024559
     14       29          -0.000085716   -0.000050341   -0.000093542
     15       17           0.000011453    0.000043334    0.000015789
     16        6          -0.000044427   -0.000021028    0.000005827
     17        6           0.000017753    0.000021329    0.000061269
     18        6           0.000003364    0.000002502    0.000007860
     19        1           0.000004521    0.000018266    0.000025139
     20        1          -0.000029321    0.000017118    0.000051842
     21        1           0.000001726   -0.000015194    0.000003769
     22        7           0.000006540   -0.000077629    0.000013205
     23        1          -0.000009928    0.000008119   -0.000000513
     24        1          -0.000031521   -0.000001610    0.000031867
     25        1           0.000024908   -0.000001556   -0.000038234
     26        8           0.000003986   -0.000009136   -0.000012171
     27        1           0.000019329    0.000003537    0.000043211
     28        8           0.000049199   -0.000030462   -0.000013435
     29        8          -0.000003286   -0.000026431   -0.000016203
     30        8           0.000000077    0.000002813   -0.000011424
     31        1           0.000006844    0.000018740    0.000006335
     32        1          -0.000002720    0.000012557    0.000006109
     33        1          -0.000015996   -0.000006481    0.000016501
     34        1          -0.000001897   -0.000002430   -0.000030415
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000093542 RMS     0.000033206
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  8 01:44:26 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000160173 RMS     0.000037534
 Search for a local minimum.
 Step number  11 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37534D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.09D-05 DEPred=-6.18D-06 R= 6.62D+00
 TightC=F SS=  1.41D+00  RLast= 5.33D-02 DXNew= 1.4142D-01 1.5999D-01
 Trust test= 6.62D+00 RLast= 5.33D-02 DXMaxT set to 1.41D-01
 ITU=  1  1 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---   -0.00079   0.00007   0.00037   0.00155   0.00214
     Eigenvalues ---    0.00276   0.00310   0.00324   0.00326   0.00351
     Eigenvalues ---    0.00361   0.00378   0.00439   0.00602   0.00653
     Eigenvalues ---    0.00756   0.00913   0.01071   0.01110   0.01210
     Eigenvalues ---    0.01253   0.01306   0.01487   0.01612   0.01988
     Eigenvalues ---    0.02246   0.02463   0.02676   0.03018   0.03044
     Eigenvalues ---    0.03257   0.03410   0.03497   0.03867   0.04026
     Eigenvalues ---    0.04129   0.04594   0.04686   0.04732   0.04827
     Eigenvalues ---    0.04848   0.04902   0.04957   0.05348   0.05590
     Eigenvalues ---    0.05720   0.06021   0.06775   0.07502   0.07660
     Eigenvalues ---    0.08467   0.08652   0.11736   0.12412   0.12778
     Eigenvalues ---    0.13322   0.13549   0.15924   0.16025   0.16292
     Eigenvalues ---    0.16833   0.17065   0.17773   0.20248   0.21038
     Eigenvalues ---    0.23684   0.25141   0.27177   0.28763   0.29715
     Eigenvalues ---    0.31214   0.31361   0.33669   0.33948   0.36006
     Eigenvalues ---    0.36092   0.36143   0.36284   0.36330   0.36560
     Eigenvalues ---    0.36987   0.37131   0.42090   0.45682   0.45748
     Eigenvalues ---    0.47131   0.50455   0.51093   0.52220   0.55237
     Eigenvalues ---    0.56234   0.57184   0.57846   0.58116   0.78816
     Eigenvalues ---    0.82153
 Eigenvalue     1 is  -7.91D-04 should be greater than     0.000000 Eigenvector:
                          D4        D1        D6        D3        D5
   1                    0.29242   0.28165   0.27691   0.26614   0.24438
                          D2        D25       D28       D24       D23
   1                    0.23361  -0.21582  -0.20957  -0.19800  -0.19738
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.95413781D-04 EMin=-7.90511299D-04
 I=     1 Eig=   -7.91D-04 Dot1=  2.20D-05
 I=     1 Stepn=  3.54D-01 RXN=   3.54D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.20D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  3.54D-01 in eigenvector direction(s).  Step.Grad= -2.33D-06.
 Quintic linear search produced a step of -0.05941.
 Iteration  1 RMS(Cart)=  0.05694376 RMS(Int)=  0.00106448
 Iteration  2 RMS(Cart)=  0.00218046 RMS(Int)=  0.00013735
 Iteration  3 RMS(Cart)=  0.00000274 RMS(Int)=  0.00013734
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00013734
 ITry= 1 IFail=0 DXMaxC= 3.24D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86766  -0.00016  -0.00001   0.00040   0.00023   2.86789
    R2        2.46396   0.00005   0.00001   0.00137   0.00137   2.46533
    R3        2.30346   0.00003   0.00000  -0.00023  -0.00019   2.30327
    R4        2.88103   0.00000   0.00000   0.00261   0.00261   2.88364
    R5        2.77472  -0.00002   0.00000   0.00091   0.00072   2.77544
    R6        2.05739   0.00000   0.00000  -0.00021  -0.00021   2.05718
    R7        2.04883   0.00000   0.00000   0.00002   0.00002   2.04885
    R8        2.05203  -0.00001   0.00000  -0.00021  -0.00021   2.05181
    R9        2.05143   0.00001  -0.00001  -0.00145  -0.00146   2.04997
   R10        1.91945   0.00001   0.00000  -0.00014  -0.00016   1.91930
   R11        1.91144   0.00000   0.00000  -0.00028  -0.00028   1.91116
   R12        3.84087  -0.00002  -0.00004  -0.00334  -0.00343   3.83744
   R13        3.75740  -0.00001  -0.00015  -0.00050  -0.00064   3.75676
   R14        1.81309   0.00008   0.00000   0.00009   0.00009   1.81318
   R15        3.84300   0.00000   0.00008   0.00445   0.00473   3.84773
   R16        4.67230  -0.00002  -0.00010  -0.00091  -0.00101   4.67130
   R17        3.85347  -0.00001   0.00006   0.00161   0.00161   3.85508
   R18        3.82254   0.00002  -0.00002  -0.00324  -0.00328   3.81926
   R19        2.84711   0.00003   0.00000   0.00005   0.00009   2.84720
   R20        2.45698   0.00000   0.00000  -0.00017  -0.00017   2.45681
   R21        2.31058  -0.00001   0.00000   0.00019   0.00022   2.31080
   R22        2.88637   0.00001   0.00000   0.00015   0.00014   2.88652
   R23        2.77403  -0.00009   0.00000  -0.00036  -0.00037   2.77367
   R24        2.05248  -0.00002   0.00000  -0.00002  -0.00002   2.05246
   R25        2.04956   0.00003   0.00000   0.00004   0.00004   2.04959
   R26        2.05269   0.00002   0.00000   0.00009   0.00009   2.05277
   R27        2.04791   0.00000   0.00000   0.00000   0.00000   2.04792
   R28        1.92572   0.00000   0.00000   0.00002   0.00002   1.92574
   R29        1.91642  -0.00003   0.00000  -0.00006  -0.00001   1.91641
   R30        3.65569  -0.00002  -0.00004  -0.00263  -0.00268   3.65301
   R31        3.88729  -0.00002   0.00011   0.00065   0.00081   3.88810
   R32        1.82103  -0.00003   0.00000  -0.00001  -0.00001   1.82102
   R33        1.80774   0.00001   0.00000  -0.00002  -0.00002   1.80772
   R34        1.80761   0.00002   0.00000   0.00000   0.00000   1.80761
   R35        1.82376  -0.00002   0.00000  -0.00008  -0.00008   1.82368
   R36        1.80491   0.00000   0.00000   0.00000   0.00000   1.80491
    A1        2.09186  -0.00014   0.00001  -0.00212  -0.00169   2.09017
    A2        2.12246   0.00002   0.00000   0.00373   0.00289   2.12536
    A3        2.06826   0.00011  -0.00001  -0.00149  -0.00109   2.06718
    A4        1.98769  -0.00013   0.00000  -0.00649  -0.00616   1.98153
    A5        1.88010   0.00007   0.00001   0.00352   0.00269   1.88279
    A6        1.83121  -0.00002   0.00000   0.00610   0.00619   1.83740
    A7        1.96950   0.00011   0.00001  -0.01154  -0.01124   1.95825
    A8        1.90643   0.00004  -0.00001   0.00414   0.00399   1.91042
    A9        1.88119  -0.00007  -0.00001   0.00621   0.00632   1.88751
   A10        1.89833   0.00001  -0.00001  -0.00117  -0.00120   1.89714
   A11        1.94112   0.00002   0.00001  -0.00716  -0.00714   1.93398
   A12        1.95897  -0.00006  -0.00002   0.00768   0.00765   1.96663
   A13        1.89895   0.00001   0.00000   0.00129   0.00128   1.90023
   A14        1.86719   0.00004   0.00000   0.00547   0.00544   1.87263
   A15        1.89702  -0.00002   0.00001  -0.00571  -0.00569   1.89133
   A16        1.93055  -0.00003  -0.00004   0.00065   0.00092   1.93147
   A17        1.92376   0.00006   0.00002  -0.00267  -0.00250   1.92126
   A18        1.95892  -0.00005   0.00001   0.00889   0.00827   1.96719
   A19        1.87042   0.00000   0.00002   0.00085   0.00076   1.87118
   A20        1.94117   0.00003  -0.00004  -0.00044  -0.00037   1.94080
   A21        1.83470   0.00000   0.00003  -0.00810  -0.00791   1.82679
   A22        2.79646  -0.00003   0.00013   0.00046   0.00038   2.79684
   A23        1.98661   0.00000   0.00005   0.00470   0.00475   1.99136
   A24        2.00548  -0.00005  -0.00002   0.00002  -0.00077   2.00472
   A25        1.41223   0.00002  -0.00002  -0.00025  -0.00037   1.41186
   A26        1.70469   0.00000   0.00001  -0.00556  -0.00552   1.69918
   A27        1.73546  -0.00002  -0.00002  -0.00149  -0.00151   1.73395
   A28        2.84123  -0.00001  -0.00001   0.00966   0.00962   2.85085
   A29        1.71389   0.00006   0.00017   0.01347   0.01368   1.72757
   A30        2.72445  -0.00004  -0.00020  -0.01657  -0.01680   2.70765
   A31        1.59519  -0.00003  -0.00002   0.00044   0.00064   1.59583
   A32        1.83934  -0.00002   0.00004   0.00365   0.00368   1.84302
   A33        1.72189   0.00001   0.00000  -0.00375  -0.00375   1.71814
   A34        1.42092   0.00002   0.00000   0.00046   0.00049   1.42141
   A35        2.00625  -0.00002   0.00000   0.00010   0.00010   2.00635
   A36        2.13678   0.00002   0.00001  -0.00003  -0.00001   2.13676
   A37        2.13994   0.00000   0.00000  -0.00008  -0.00009   2.13985
   A38        1.91499   0.00005   0.00000  -0.00040  -0.00041   1.91458
   A39        1.87733   0.00002   0.00000  -0.00014  -0.00014   1.87719
   A40        1.87713  -0.00002  -0.00001   0.00021   0.00021   1.87734
   A41        1.95283  -0.00009   0.00001  -0.00030  -0.00029   1.95254
   A42        1.90611   0.00002   0.00000   0.00009   0.00009   1.90619
   A43        1.93374   0.00003   0.00000   0.00054   0.00054   1.93428
   A44        1.90502   0.00001   0.00001   0.00000   0.00000   1.90503
   A45        1.93586  -0.00003   0.00000  -0.00005  -0.00005   1.93581
   A46        1.92936   0.00001   0.00000   0.00009   0.00009   1.92945
   A47        1.89906  -0.00001   0.00000  -0.00011  -0.00011   1.89895
   A48        1.89272   0.00001   0.00000   0.00004   0.00003   1.89276
   A49        1.90106   0.00002   0.00000   0.00003   0.00003   1.90109
   A50        1.93901  -0.00001   0.00000  -0.00071  -0.00071   1.93830
   A51        1.86359   0.00003   0.00000  -0.00013  -0.00013   1.86346
   A52        1.93188   0.00000  -0.00001  -0.00068  -0.00072   1.93116
   A53        1.91832   0.00002   0.00001   0.00180   0.00181   1.92012
   A54        1.93841  -0.00003   0.00000   0.00025   0.00027   1.93868
   A55        1.86986   0.00000   0.00000  -0.00049  -0.00049   1.86937
   A56        2.73349   0.00002  -0.00004  -0.00223  -0.00229   2.73120
   A57        1.93846   0.00000   0.00000   0.00024   0.00024   1.93870
   A58        1.98887  -0.00005   0.00002   0.00047   0.00044   1.98932
   A59        1.33882  -0.00001  -0.00005  -0.00072  -0.00074   1.33807
   A60        2.04747   0.00002   0.00000   0.00579   0.00580   2.05326
   A61        2.06941  -0.00002  -0.00004  -0.00503  -0.00509   2.06432
   A62        2.05218   0.00001   0.00002   0.00334   0.00341   2.05559
   A63        2.08040  -0.00001   0.00006  -0.00333  -0.00335   2.07705
   A64        1.84965   0.00000   0.00000  -0.00002  -0.00002   1.84963
   A65        1.61757  -0.00001   0.00004   0.00311   0.00314   1.62071
   A66        2.13349   0.00001   0.00001   0.00324   0.00324   2.13673
   A67        1.86135   0.00000   0.00001  -0.00014  -0.00016   1.86119
   A68        2.99961   0.00007  -0.00006  -0.01487  -0.01491   2.98470
   A69        2.95860   0.00003   0.00000   0.01291   0.01293   2.97152
    D1        0.78733  -0.00001   0.00016   0.09958   0.09971   0.88704
    D2        2.98579   0.00009   0.00018   0.08259   0.08280   3.06859
    D3       -1.29646   0.00002   0.00017   0.09409   0.09418  -1.20228
    D4       -2.39189  -0.00007   0.00016   0.10339   0.10351  -2.28838
    D5       -0.19343   0.00003   0.00018   0.08640   0.08659  -0.10683
    D6        1.80750  -0.00003   0.00017   0.09790   0.09798   1.90548
    D7       -0.03242   0.00002   0.00006   0.04806   0.04809   0.01568
    D8       -3.13754   0.00007   0.00006   0.04426   0.04434  -3.09321
    D9       -0.01016  -0.00005  -0.00027  -0.06415  -0.06450  -0.07466
   D10        3.09430  -0.00011  -0.00027  -0.06041  -0.06076   3.03354
   D11        3.12054   0.00006  -0.00021   0.02033   0.01990   3.14044
   D12        1.02953   0.00003  -0.00022   0.02388   0.02344   1.05297
   D13       -1.10006   0.00008  -0.00023   0.03099   0.03055  -1.06951
   D14        0.97000  -0.00001  -0.00024   0.03001   0.02999   0.99999
   D15       -1.12100  -0.00004  -0.00024   0.03356   0.03352  -1.08748
   D16        3.03260   0.00000  -0.00026   0.04067   0.04063   3.07323
   D17       -1.12204  -0.00001  -0.00022   0.02678   0.02655  -1.09549
   D18        3.07014  -0.00005  -0.00023   0.03032   0.03008   3.10023
   D19        0.94055   0.00000  -0.00024   0.03743   0.03720   0.97775
   D20        2.47254  -0.00003  -0.00006  -0.05585  -0.05608   2.41646
   D21       -1.74530  -0.00001  -0.00005  -0.05608  -0.05614  -1.80144
   D22        0.29332  -0.00001   0.00001  -0.06237  -0.06251   0.23081
   D23       -1.60146  -0.00007  -0.00005  -0.06978  -0.06989  -1.67135
   D24        0.46388  -0.00004  -0.00003  -0.07000  -0.06995   0.39393
   D25        2.50250  -0.00005   0.00003  -0.07630  -0.07632   2.42618
   D26        0.50505   0.00000  -0.00005  -0.06758  -0.06765   0.43740
   D27        2.57039   0.00002  -0.00004  -0.06780  -0.06771   2.50268
   D28       -1.67418   0.00002   0.00002  -0.07410  -0.07407  -1.74825
   D29       -2.24088   0.00006   0.00123   0.00463   0.00620  -2.23467
   D30        1.94475   0.00000   0.00122   0.00697   0.00824   1.95299
   D31       -0.05160  -0.00001   0.00118   0.01636   0.01741  -0.03419
   D32       -0.24779   0.00000  -0.00010   0.02972   0.02972  -0.21807
   D33       -1.94309  -0.00007  -0.00027   0.01522   0.01504  -1.92806
   D34        2.47111  -0.00004  -0.00031   0.01293   0.01271   2.48382
   D35        0.87541  -0.00003  -0.00023   0.01380   0.01363   0.88904
   D36       -2.42116   0.00005  -0.00003   0.02251   0.02252  -2.39864
   D37        2.16673  -0.00002  -0.00019   0.00801   0.00783   2.17456
   D38        0.29775   0.00001  -0.00023   0.00573   0.00551   0.30326
   D39       -1.29796   0.00002  -0.00016   0.00659   0.00643  -1.29153
   D40        1.84352   0.00003  -0.00005   0.02627   0.02622   1.86974
   D41        0.14822  -0.00003  -0.00022   0.01177   0.01153   0.15975
   D42       -1.72076  -0.00001  -0.00026   0.00949   0.00920  -1.71156
   D43        2.96672   0.00000  -0.00018   0.01035   0.01013   2.97684
   D44       -0.13136   0.00000  -0.00111  -0.02180  -0.02278  -0.15414
   D45       -2.12839   0.00000  -0.00110  -0.02509  -0.02614  -2.15454
   D46        1.89740  -0.00002  -0.00106  -0.02598  -0.02696   1.87044
   D47        0.14658   0.00003   0.00020   0.01760   0.01776   0.16434
   D48        1.83117   0.00003   0.00018   0.00994   0.01010   1.84127
   D49       -1.47312   0.00004   0.00027   0.02101   0.02128  -1.45184
   D50       -2.72494   0.00004   0.00019   0.00685   0.00706  -2.71788
   D51       -2.55977   0.00003  -0.00004  -0.01093  -0.01094  -2.57070
   D52        1.63183   0.00000  -0.00005  -0.01262  -0.01265   1.61919
   D53       -0.39766  -0.00001  -0.00004  -0.01160  -0.01161  -0.40926
   D54       -1.00909   0.00003  -0.00014  -0.01690  -0.01707  -1.02616
   D55       -3.10067   0.00000  -0.00015  -0.01860  -0.01878  -3.11946
   D56        1.15302  -0.00002  -0.00014  -0.01758  -0.01774   1.13528
   D57        1.96544   0.00005  -0.00005  -0.00538  -0.00542   1.96002
   D58       -0.12615   0.00002  -0.00006  -0.00707  -0.00713  -0.13327
   D59       -2.15563   0.00000  -0.00005  -0.00605  -0.00609  -2.16172
   D60        0.27805   0.00003  -0.00005  -0.00114  -0.00119   0.27686
   D61       -1.81354   0.00000  -0.00005  -0.00284  -0.00290  -1.81644
   D62        2.44016  -0.00002  -0.00004  -0.00182  -0.00186   2.43830
   D63        1.49998  -0.00004  -0.00006  -0.00013  -0.00016   1.49982
   D64        2.59831  -0.00006  -0.00019  -0.01515  -0.01539   2.58292
   D65       -1.96553   0.00000  -0.00002  -0.00162  -0.00162  -1.96715
   D66       -0.14366  -0.00002   0.00002   0.00259   0.00262  -0.14105
   D67        1.24950   0.00006  -0.00006   0.00313   0.00307   1.25257
   D68       -2.90563  -0.00001  -0.00005   0.00244   0.00239  -2.90324
   D69       -0.82196   0.00002  -0.00005   0.00312   0.00307  -0.81889
   D70       -1.86990   0.00007  -0.00007   0.00341   0.00334  -1.86656
   D71        0.25815   0.00000  -0.00005   0.00271   0.00266   0.26081
   D72        2.34182   0.00003  -0.00006   0.00340   0.00334   2.34516
   D73       -3.10994  -0.00001  -0.00001   0.00025   0.00024  -3.10970
   D74        0.00942  -0.00002   0.00000  -0.00003  -0.00003   0.00938
   D75       -0.02888   0.00003   0.00002  -0.00365  -0.00364  -0.03252
   D76        3.13660   0.00004   0.00001  -0.00336  -0.00335   3.13325
   D77       -3.09674  -0.00001  -0.00001   0.00119   0.00118  -3.09556
   D78        1.09427   0.00002  -0.00001   0.00136   0.00134   1.09561
   D79       -1.01635   0.00001  -0.00001   0.00129   0.00128  -1.01507
   D80        1.10415   0.00000  -0.00002   0.00182   0.00181   1.10596
   D81       -0.98803   0.00003  -0.00002   0.00199   0.00197  -0.98606
   D82       -3.09865   0.00001  -0.00002   0.00192   0.00191  -3.09674
   D83       -1.04325   0.00001  -0.00002   0.00127   0.00125  -1.04200
   D84       -3.13543   0.00004  -0.00003   0.00144   0.00141  -3.13402
   D85        1.03713   0.00002  -0.00002   0.00137   0.00135   1.03848
   D86       -0.34410  -0.00002   0.00006  -0.00001   0.00006  -0.34404
   D87        1.71461   0.00002   0.00007   0.00053   0.00060   1.71521
   D88       -2.50249   0.00001   0.00007   0.00121   0.00130  -2.50118
   D89        1.76026   0.00000   0.00007  -0.00077  -0.00071   1.75955
   D90       -2.46422   0.00003   0.00007  -0.00024  -0.00017  -2.46439
   D91       -0.39813   0.00002   0.00007   0.00044   0.00053  -0.39760
   D92       -2.39126  -0.00002   0.00007  -0.00048  -0.00041  -2.39167
   D93       -0.33256   0.00002   0.00007   0.00005   0.00013  -0.33243
   D94        1.73353   0.00001   0.00008   0.00073   0.00083   1.73436
   D95        0.13014  -0.00001   0.00010   0.00907   0.00914   0.13928
   D96        2.02905   0.00000   0.00013   0.01190   0.01202   2.04107
   D97       -1.90920  -0.00003   0.00010   0.00742   0.00755  -1.90165
   D98       -0.01028  -0.00003   0.00013   0.01026   0.01043   0.00015
   D99        2.17233   0.00003   0.00007   0.00367   0.00372   2.17605
   D100      -2.21194   0.00004   0.00010   0.00650   0.00660  -2.20534
   D101       0.44585   0.00002  -0.00001   0.00697   0.00692   0.45277
   D102       2.60831  -0.00001  -0.00001   0.00574   0.00569   2.61400
   D103      -1.57974  -0.00001   0.00000   0.00777   0.00774  -1.57200
   D104      -0.17813  -0.00001   0.00016   0.00310   0.00324  -0.17488
   D105       1.81348   0.00001   0.00014   0.00921   0.00936   1.82284
   D106      -2.19439   0.00001   0.00024   0.00924   0.00945  -2.18494
         Item               Value     Threshold  Converged?
 Maximum Force            0.000160     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.323960     0.001800     NO 
 RMS     Displacement     0.056804     0.001200     NO 
 Predicted change in Energy=-8.049606D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  8 01:44:29 2021, MaxMem=  4294967296 cpu:        35.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.583844   -0.220685   -1.185210
      2          6           0       -2.760896    0.785161   -0.062666
      3          6           0       -4.051643    0.594221    0.728577
      4          1           0       -4.097440    1.348373    1.506174
      5          1           0       -4.079454   -0.388230    1.190008
      6          1           0       -4.939061    0.709048    0.115313
      7          7           0       -1.569829    0.718867    0.794099
      8          1           0       -2.774602    1.758766   -0.549475
      9          1           0       -1.274213    1.650649    1.069664
     10          1           0       -1.779751    0.208626    1.641684
     11          8           0       -3.549747   -0.412789   -2.040840
     12          1           0       -4.323042    0.134284   -1.888007
     13          8           0       -1.543548   -0.837619   -1.336016
     14         29           0       -0.044370   -0.312246   -0.062329
     15         17           0       -0.107382   -2.275369    1.438567
     16          6           0        2.407211   -0.348370   -1.318217
     17          6           0        2.606418    0.836832   -0.409548
     18          6           0        2.604366    2.123181   -1.233256
     19          1           0        2.794791    2.965867   -0.577533
     20          1           0        1.645140    2.269363   -1.721643
     21          1           0        3.381869    2.093097   -1.987586
     22          7           0        1.524667    0.820970    0.582361
     23          1           0        3.573311    0.722025    0.071681
     24          1           0        1.853646    0.400817    1.450534
     25          1           0        1.218874    1.762233    0.803610
     26          8           0        3.425064   -0.637653   -2.073547
     27          1           0        3.227715   -1.384101   -2.650151
     28          8           0        1.357704   -0.974631   -1.358535
     29          8           0       -0.106661    3.232357    1.364840
     30          8           0        2.230647   -0.736138    2.967781
     31          1           0       -0.040984    3.575529    2.255353
     32          1           0        1.599261   -1.407950    2.682582
     33          1           0        3.069350   -1.179137    3.079926
     34          1           0       -0.222752    3.993514    0.797263
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517622   0.000000
     3  C    2.545797   1.525959   0.000000
     4  H    3.463591   2.136543   1.084204   0.000000
     5  H    2.811864   2.164401   1.085772   1.765240   0.000000
     6  H    2.846543   2.186749   1.084799   1.746871   1.760088
     7  N    2.414259   1.468701   2.485806   2.700398   2.771395
     8  H    2.087767   1.088613   2.149515   2.478712   3.055819
     9  H    3.209592   2.059483   2.991070   2.872721   3.469998
    10  H    2.970219   2.049353   2.478697   2.586323   2.418446
    11  O    1.304597   2.443469   2.989254   3.997870   3.274075
    12  H    1.909120   2.489139   2.670527   3.611838   3.131539
    13  O    1.218838   2.395156   3.550106   4.402155   3.607432
    14  Cu   2.778160   2.929815   4.183952   4.652444   4.225639
    15  Cl   4.151963   4.319917   4.929079   5.390421   4.404592
    16  C    4.994459   5.437888   6.840660   7.291543   6.954826
    17  C    5.353393   5.378760   6.758991   6.990949   6.982853
    18  C    5.693289   5.652134   7.105559   7.281415   7.540083
    19  H    6.281170   5.990511   7.362356   7.379768   7.850440
    20  H    4.936841   4.936417   6.423629   6.651635   6.950646
    21  H    6.448808   6.568833   8.054890   8.288608   8.480885
    22  N    4.592299   4.333981   5.582833   5.721859   5.765203
    23  H    6.354450   6.335946   7.654264   7.828825   7.813330
    24  H    5.198532   4.871498   5.952400   6.026308   5.991006
    25  H    4.727371   4.188517   5.398910   5.378483   5.731150
    26  O    6.088513   6.658389   8.079020   8.564273   8.187234
    27  H    6.105228   6.874899   8.265507   8.854340   8.314643
    28  O    4.016750   4.662511   6.006527   6.584945   6.033376
    29  O    4.956076   3.882204   4.788264   4.415392   5.377946
    30  O    6.379055   6.034356   6.800812   6.821009   6.564974
    31  H    5.719689   4.534015   5.225382   4.687892   5.758088
    32  H    5.819603   5.599740   6.305516   6.436898   5.959481
    33  H    7.146231   6.908409   7.705983   7.760662   7.436580
    34  H    5.221535   4.180334   5.120578   4.744738   5.850477
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.436942   0.000000
     8  H    2.495743   2.082801   0.000000
     9  H    3.902373   1.015648   2.210083   0.000000
    10  H    3.544216   1.011342   2.862488   1.631627   0.000000
    11  O    2.799590   3.638351   2.746028   4.371620   4.132798
    12  H    2.173275   3.887881   2.613098   4.510271   4.351158
    13  O    4.003504   2.638320   2.979153   3.471500   3.164983
    14  Cu   5.003259   2.030687   3.461296   2.578154   2.487271
    15  Cl   5.831198   3.394045   5.228826   4.112323   3.001384
    16  C    7.559157   4.627928   5.646430   4.821922   5.157704
    17  C    7.564791   4.347840   5.461219   4.231980   4.882691
    18  C    7.792413   4.848316   5.434487   4.535427   5.581334
    19  H    8.086145   5.097086   5.698773   4.582559   5.783920
    20  H    7.011468   4.366808   4.600957   4.086174   5.223837
    21  H    8.693425   5.843422   6.331040   5.587632   6.585222
    22  N    6.481546   3.103411   4.543592   2.959655   3.523678
    23  H    8.512494   5.193629   6.461940   5.035553   5.602121
    24  H    6.929552   3.500321   5.221565   3.389785   3.643495
    25  H    6.285151   2.977510   4.216480   2.509725   3.479629
    26  O    8.750046   5.917136   6.819199   6.099123   6.450522
    27  H    8.872727   6.269111   7.093536   6.581343   6.784640
    28  O    6.682534   4.009017   5.020159   4.440184   4.499449
    29  O    5.592897   2.963821   3.599164   1.987991   3.466818
    30  O    7.850468   4.613626   6.606674   4.645819   4.328326
    31  H    6.065282   3.554313   4.317448   2.575242   3.838741
    32  H    7.336361   4.258268   6.293247   4.495929   3.887738
    33  H    8.745788   5.509029   7.480347   5.560160   5.244827
    34  H    5.787603   3.540895   3.649623   2.582400   4.178836
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959496   0.000000
    13  O    2.168431   2.995810   0.000000
    14  Cu   4.026447   4.673278   2.036130   0.000000
    15  Cl   5.236922   5.885942   3.439187   2.471945   0.000000
    16  C    6.000973   6.771553   3.980976   2.754779   4.199567
    17  C    6.490071   7.120171   4.569939   2.909917   4.523940
    18  C    6.704956   7.236947   5.097262   3.783937   5.817170
    19  H    7.335512   7.771664   5.819191   4.367184   6.321220
    20  H    5.855140   6.340776   4.468755   3.503208   5.806277
    21  H    7.370861   7.950630   5.768307   4.607754   6.557201
    22  N    5.844058   6.385136   3.980581   2.040020   3.603330
    23  H    7.515883   8.157096   5.531396   3.765009   4.939661
    24  H    6.484466   7.026264   4.565031   2.529759   3.317793
    25  H    5.963335   6.372430   4.355250   2.578585   4.297017
    26  O    6.978511   7.788675   5.027031   4.023414   5.243590
    27  H    6.873768   7.739527   4.979010   4.307230   5.351154
    28  O    4.986410   5.812135   2.904573   2.021068   3.414993
    29  O    6.061401   6.160921   5.091559   3.821637   5.508220
    30  O    7.655310   8.202875   5.725164   3.812735   3.189687
    31  H    6.831937   6.880816   5.884853   4.526197   5.908008
    32  H    7.057856   7.638223   5.133386   3.381808   2.283116
    33  H    8.403688   9.002938   6.394998   4.507829   3.739974
    34  H    6.207998   6.238327   5.443825   4.394348   6.302656
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506674   0.000000
    18  C    2.480858   1.527480   0.000000
    19  H    3.418040   2.143944   1.084599   0.000000
    20  H    2.756090   2.167439   1.086281   1.765164   0.000000
    21  H    2.712706   2.160956   1.083710   1.759158   1.765792
    22  N    2.399674   1.467760   2.481526   2.749392   2.724113
    23  H    2.106502   1.086115   2.145916   2.462194   3.054196
    24  H    2.921249   2.053455   3.276103   3.402688   3.687498
    25  H    3.220083   2.062376   2.489718   2.416568   2.610705
    26  O    1.300090   2.369215   3.000306   3.952298   3.426763
    27  H    1.876170   3.215409   3.833691   4.837912   4.088333
    28  O    1.222821   2.396093   3.341602   4.266463   3.276883
    29  O    5.132247   4.030855   3.915360   3.501750   3.677301
    30  O    4.307123   3.744568   5.095497   5.156777   5.600585
    31  H    5.844745   4.648752   4.612763   4.054448   4.512824
    32  H    4.216857   3.951541   5.367766   5.584614   5.737763
    33  H    4.524628   4.056459   5.452069   5.534749   6.080755
    34  H    5.499447   4.407407   3.951424   3.471554   3.578632
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416451   0.000000
    23  H    2.481344   2.113652   0.000000
    24  H    4.125523   1.019058   2.227477   0.000000
    25  H    3.546658   1.014119   2.676028   1.635512   0.000000
    26  O    2.732444   3.576722   2.544151   3.995863   4.347960
    27  H    3.543115   4.267534   3.458840   4.678634   5.085599
    28  O    3.728793   2.649366   3.135773   3.166810   3.490640
    29  O    4.970565   3.014680   4.638558   3.444963   2.057496
    30  O    5.821129   2.934828   3.509470   1.933089   3.456759
    31  H    5.649429   3.582982   5.096473   3.783669   2.642507
    32  H    6.102908   3.063425   3.905185   2.203246   3.704766
    33  H    6.040269   3.553069   3.594152   2.574705   4.154219
    34  H    4.935611   3.628318   5.063517   4.200674   2.656491
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963641   0.000000
    28  O    2.213317   2.309302   0.000000
    29  O    6.266783   6.967776   5.221101   0.000000
    30  O    5.181826   5.742400   4.419945   4.876616   0.000000
    31  H    6.964465   7.703654   5.976661   0.956605   4.925275
    32  H    5.152444   5.575883   4.071454   5.116548   0.965048
    33  H    5.194037   5.735928   4.761458   5.699987   0.955116
    34  H    6.557120   7.260106   5.641611   0.956546   5.753253
                   31         32         33         34
    31  H    0.000000
    32  H    5.263838   0.000000
    33  H    5.741162   1.539935   0.000000
    34  H    1.527670   6.004163   6.542538   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.09D+00
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.573336    0.636577   -1.033141
      2          6           0       -2.758415    0.604155    0.472804
      3          6           0       -4.051918   -0.075131    0.913228
      4          1           0       -4.103461   -0.055726    1.996033
      5          1           0       -4.078554   -1.107757    0.578752
      6          1           0       -4.937067    0.428245    0.539177
      7          7           0       -1.570819   -0.030331    1.059427
      8          1           0       -2.773159    1.647686    0.782485
      9          1           0       -1.279374    0.461589    1.898841
     10          1           0       -1.782731   -0.981891    1.328575
     11          8           0       -3.534947    1.081478   -1.794287
     12          1           0       -4.310640    1.376970   -1.313021
     13          8           0       -1.530431    0.288533   -1.559241
     14         29           0       -0.038411   -0.198969   -0.262305
     15         17           0       -0.101552   -2.657862   -0.508016
     16          6           0        2.418626    0.631308   -1.190968
     17          6           0        2.610141    0.875760    0.283357
     18          6           0        2.607490    2.377833    0.560786
     19          1           0        2.792404    2.545015    1.616348
     20          1           0        1.649899    2.818822    0.298958
     21          1           0        3.388307    2.870807   -0.006427
     22          7           0        1.524211    0.187087    0.991033
     23          1           0        3.575329    0.462566    0.561436
     24          1           0        1.850817   -0.713072    1.339631
     25          1           0        1.214458    0.723394    1.794068
     26          8           0        3.440625    0.935565   -1.934728
     27          1           0        3.248140    0.784599   -2.866803
     28          8           0        1.371315    0.202182   -1.653874
     29          8           0       -0.118174    1.414168    3.201268
     30          8           0        2.224963   -2.580138    1.672670
     31          1           0       -0.057410    1.056265    4.086314
     32          1           0        1.596961   -2.875454    1.002059
     33          1           0        3.064594   -2.980721    1.456338
     34          1           0       -0.234274    2.357817    3.306277
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4508269      0.2650156      0.2619972
 Leave Link  202 at Tue Jun  8 01:44:29 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1939.3236699733 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2687
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.43D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       6.03%
 GePol: Cavity surface area                          =    351.589 Ang**2
 GePol: Cavity volume                                =    360.212 Ang**3
 Leave Link  301 at Tue Jun  8 01:44:29 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.31D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.77D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   446   446   446   446   446 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  8 01:44:30 2021, MaxMem=  4294967296 cpu:        20.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  8 01:44:31 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.922445   -0.386123    0.002099    0.000817 Ang= -45.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97941738279    
 Leave Link  401 at Tue Jun  8 01:44:48 2021, MaxMem=  4294967296 cpu:       244.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21659907.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2661.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.17D-15 for   2131   1035.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2661.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.43D-12 for   2447   2365.
 E= -2900.40057582748    
 DIIS: error= 1.64D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40057582748     IErMin= 1 ErrMin= 1.64D-03
 ErrMax= 1.64D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-02 BMatP= 2.29D-02
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 GapD=    0.448 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.87D-03 MaxDP=3.31D-01              OVMax= 1.66D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.87D-03    CP:  1.00D+00
 E= -2900.40820598448     Delta-E=       -0.007630156992 Rises=F Damp=F
 DIIS: error= 2.61D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40820598448     IErMin= 2 ErrMin= 2.61D-04
 ErrMax= 2.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-04 BMatP= 2.29D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03
 Coeff-Com: -0.114D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.114D+00 0.111D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.64D-04 MaxDP=7.12D-02 DE=-7.63D-03 OVMax= 4.93D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.50D-04    CP:  1.00D+00  1.11D+00
 E= -2900.40851452712     Delta-E=       -0.000308542640 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40851452712     IErMin= 3 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-05 BMatP= 5.52D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.396D-01 0.285D+00 0.755D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.396D-01 0.284D+00 0.755D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.05D-04 MaxDP=3.29D-02 DE=-3.09D-04 OVMax= 1.53D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.50D-05    CP:  1.00D+00  1.09D+00  7.41D-01
 E= -2900.40852924151     Delta-E=       -0.000014714398 Rises=F Damp=F
 DIIS: error= 8.42D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40852924151     IErMin= 4 ErrMin= 8.42D-05
 ErrMax= 8.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-05 BMatP= 8.97D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-02-0.732D-01 0.441D+00 0.631D+00
 Coeff:      0.116D-02-0.732D-01 0.441D+00 0.631D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=2.49D-02 DE=-1.47D-05 OVMax= 8.03D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.49D-05    CP:  1.00D+00  1.09D+00  8.79D-01  7.07D-01
 E= -2900.40853886541     Delta-E=       -0.000009623894 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40853886541     IErMin= 5 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 5.23D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-02-0.469D-01 0.140D+00 0.254D+00 0.651D+00
 Coeff:      0.269D-02-0.469D-01 0.140D+00 0.254D+00 0.651D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.81D-05 MaxDP=7.86D-03 DE=-9.62D-06 OVMax= 2.99D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  1.00D+00  1.09D+00  8.68D-01  7.93D-01  7.65D-01
 E= -2900.40853959409     Delta-E=       -0.000000728682 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40853959409     IErMin= 6 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-07 BMatP= 2.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.861D-03-0.374D-02-0.377D-01-0.317D-01 0.270D+00 0.802D+00
 Coeff:      0.861D-03-0.374D-02-0.377D-01-0.317D-01 0.270D+00 0.802D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.39D-05 MaxDP=1.55D-03 DE=-7.29D-07 OVMax= 3.66D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.44D-06    CP:  1.00D+00  1.09D+00  8.80D-01  7.74D-01  9.34D-01
                    CP:  1.18D+00
 E= -2900.40854006374     Delta-E=       -0.000000469647 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40854006374     IErMin= 7 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 5.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-03 0.958D-02-0.454D-01-0.695D-01-0.575D-01 0.315D+00
 Coeff-Com:  0.848D+00
 Coeff:     -0.302D-03 0.958D-02-0.454D-01-0.695D-01-0.575D-01 0.315D+00
 Coeff:      0.848D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.16D-06 MaxDP=1.62D-03 DE=-4.70D-07 OVMax= 3.85D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.46D-06    CP:  1.00D+00  1.09D+00  8.72D-01  8.06D-01  1.02D+00
                    CP:  1.56D+00  1.22D+00
 E= -2900.40854040665     Delta-E=       -0.000000342913 Rises=F Damp=F
 DIIS: error= 1.39D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40854040665     IErMin= 8 ErrMin= 1.39D-05
 ErrMax= 1.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 2.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.386D-03 0.478D-02-0.423D-02-0.148D-01-0.106D+00-0.140D+00
 Coeff-Com:  0.304D+00 0.956D+00
 Coeff:     -0.386D-03 0.478D-02-0.423D-02-0.148D-01-0.106D+00-0.140D+00
 Coeff:      0.304D+00 0.956D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.37D-06 MaxDP=8.51D-04 DE=-3.43D-07 OVMax= 4.22D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.34D-06    CP:  1.00D+00  1.09D+00  8.76D-01  8.10D-01  1.07D+00
                    CP:  1.86D+00  1.65D+00  1.86D+00
 E= -2900.40854072508     Delta-E=       -0.000000318434 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40854072508     IErMin= 9 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-03-0.130D-01 0.592D-01 0.910D-01 0.813D-01-0.406D+00
 Coeff-Com: -0.112D+01-0.138D+00 0.244D+01
 Coeff:      0.433D-03-0.130D-01 0.592D-01 0.910D-01 0.813D-01-0.406D+00
 Coeff:     -0.112D+01-0.138D+00 0.244D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.89D-05 MaxDP=2.53D-03 DE=-3.18D-07 OVMax= 1.25D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.30D-06    CP:  1.00D+00  1.09D+00  8.90D-01  8.27D-01  1.18D+00
                    CP:  2.72D+00  3.00D+00  3.00D+00  2.95D+00
 E= -2900.40854142180     Delta-E=       -0.000000696717 Rises=F Damp=F
 DIIS: error= 7.23D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40854142180     IErMin=10 ErrMin= 7.23D-06
 ErrMax= 7.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 1.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.549D-03-0.107D-01 0.324D-01 0.574D-01 0.134D+00-0.639D-01
 Coeff-Com: -0.820D+00-0.916D+00 0.121D+01 0.137D+01
 Coeff:      0.549D-03-0.107D-01 0.324D-01 0.574D-01 0.134D+00-0.639D-01
 Coeff:     -0.820D+00-0.916D+00 0.121D+01 0.137D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.96D-05 MaxDP=2.66D-03 DE=-6.97D-07 OVMax= 1.31D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.30D-05    CP:  1.00D+00  1.09D+00  9.03D-01  8.49D-01  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.71D+00
 E= -2900.40854178865     Delta-E=       -0.000000366847 Rises=F Damp=F
 DIIS: error= 2.12D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40854178865     IErMin=11 ErrMin= 2.12D-06
 ErrMax= 2.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-09 BMatP= 5.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-04 0.126D-02-0.106D-01-0.145D-01 0.111D-01 0.120D+00
 Coeff-Com:  0.147D+00-0.214D+00-0.492D+00 0.391D+00 0.106D+01
 Coeff:      0.173D-04 0.126D-02-0.106D-01-0.145D-01 0.111D-01 0.120D+00
 Coeff:      0.147D+00-0.214D+00-0.492D+00 0.391D+00 0.106D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.76D-06 MaxDP=1.07D-03 DE=-3.67D-07 OVMax= 5.15D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.93D-06    CP:  1.00D+00  1.09D+00  9.07D-01  8.59D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00
 E= -2900.40854183118     Delta-E=       -0.000000042529 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40854183118     IErMin=12 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 8.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.423D-04 0.140D-02-0.654D-02-0.103D-01-0.723D-02 0.455D-01
 Coeff-Com:  0.123D+00-0.142D-02-0.272D+00 0.211D-01 0.378D+00 0.728D+00
 Coeff:     -0.423D-04 0.140D-02-0.654D-02-0.103D-01-0.723D-02 0.455D-01
 Coeff:      0.123D+00-0.142D-02-0.272D+00 0.211D-01 0.378D+00 0.728D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.23D-04 DE=-4.25D-08 OVMax= 5.10D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.77D-07    CP:  1.00D+00  1.09D+00  9.08D-01  8.59D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.48D+00  1.13D+00
 E= -2900.40854183305     Delta-E=       -0.000000001870 Rises=F Damp=F
 DIIS: error= 9.99D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40854183305     IErMin=13 ErrMin= 9.99D-07
 ErrMax= 9.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-10 BMatP= 1.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-04 0.152D-03 0.396D-03 0.310D-04-0.489D-02-0.140D-01
 Coeff-Com:  0.614D-02 0.470D-01 0.289D-01-0.831D-01-0.123D+00 0.219D+00
 Coeff-Com:  0.924D+00
 Coeff:     -0.170D-04 0.152D-03 0.396D-03 0.310D-04-0.489D-02-0.140D-01
 Coeff:      0.614D-02 0.470D-01 0.289D-01-0.831D-01-0.123D+00 0.219D+00
 Coeff:      0.924D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.25D-07 MaxDP=5.97D-05 DE=-1.87D-09 OVMax= 2.07D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.37D-07    CP:  1.00D+00  1.09D+00  9.08D-01  8.59D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00  1.20D+00  1.23D+00
 E= -2900.40854183465     Delta-E=       -0.000000001609 Rises=F Damp=F
 DIIS: error= 8.97D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40854183465     IErMin=14 ErrMin= 8.97D-07
 ErrMax= 8.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-10 BMatP= 8.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-04-0.857D-03 0.418D-02 0.642D-02 0.368D-02-0.299D-01
 Coeff-Com: -0.761D-01 0.681D-02 0.176D+00-0.276D-01-0.256D+00-0.412D+00
 Coeff-Com:  0.135D+00 0.147D+01
 Coeff:      0.239D-04-0.857D-03 0.418D-02 0.642D-02 0.368D-02-0.299D-01
 Coeff:     -0.761D-01 0.681D-02 0.176D+00-0.276D-01-0.256D+00-0.412D+00
 Coeff:      0.135D+00 0.147D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.70D-07 MaxDP=7.71D-05 DE=-1.61D-09 OVMax= 4.46D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.86D-07    CP:  1.00D+00  1.09D+00  9.09D-01  8.59D-01  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00  1.31D+00  1.19D+00  2.39D+00
 E= -2900.40854183672     Delta-E=       -0.000000002068 Rises=F Damp=F
 DIIS: error= 7.23D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40854183672     IErMin=15 ErrMin= 7.23D-07
 ErrMax= 7.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-10 BMatP= 6.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-04-0.606D-03 0.166D-02 0.322D-02 0.740D-02 0.154D-02
 Coeff-Com: -0.447D-01-0.526D-01 0.579D-01 0.787D-01 0.110D-01-0.450D+00
 Coeff-Com: -0.981D+00 0.726D+00 0.164D+01
 Coeff:      0.311D-04-0.606D-03 0.166D-02 0.322D-02 0.740D-02 0.154D-02
 Coeff:     -0.447D-01-0.526D-01 0.579D-01 0.787D-01 0.110D-01-0.450D+00
 Coeff:     -0.981D+00 0.726D+00 0.164D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.50D-07 MaxDP=1.23D-04 DE=-2.07D-09 OVMax= 7.92D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.71D-07    CP:  1.00D+00  1.09D+00  9.09D-01  8.60D-01  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  1.47D+00  1.42D+00  3.00D+00  2.16D+00
 E= -2900.40854183941     Delta-E=       -0.000000002691 Rises=F Damp=F
 DIIS: error= 4.15D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40854183941     IErMin=16 ErrMin= 4.15D-07
 ErrMax= 4.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 4.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.701D-05 0.481D-03-0.289D-02-0.405D-02-0.447D-03 0.262D-01
 Coeff-Com:  0.457D-01-0.279D-01-0.123D+00 0.550D-01 0.222D+00 0.161D+00
 Coeff-Com: -0.537D+00-0.992D+00 0.715D+00 0.146D+01
 Coeff:     -0.701D-05 0.481D-03-0.289D-02-0.405D-02-0.447D-03 0.262D-01
 Coeff:      0.457D-01-0.279D-01-0.123D+00 0.550D-01 0.222D+00 0.161D+00
 Coeff:     -0.537D+00-0.992D+00 0.715D+00 0.146D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.95D-07 MaxDP=1.30D-04 DE=-2.69D-09 OVMax= 8.69D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.51D-07    CP:  1.00D+00  1.09D+00  9.09D-01  8.60D-01  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00  1.63D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  2.24D+00
 E= -2900.40854184066     Delta-E=       -0.000000001244 Rises=F Damp=F
 DIIS: error= 9.37D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2900.40854184066     IErMin=17 ErrMin= 9.37D-08
 ErrMax= 9.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 1.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.831D-05 0.254D-03-0.115D-02-0.168D-02-0.192D-02 0.732D-02
 Coeff-Com:  0.202D-01 0.412D-02-0.458D-01 0.189D-03 0.588D-01 0.129D+00
 Coeff-Com:  0.376D-01-0.401D+00-0.117D+00 0.402D+00 0.910D+00
 Coeff:     -0.831D-05 0.254D-03-0.115D-02-0.168D-02-0.192D-02 0.732D-02
 Coeff:      0.202D-01 0.412D-02-0.458D-01 0.189D-03 0.588D-01 0.129D+00
 Coeff:      0.376D-01-0.401D+00-0.117D+00 0.402D+00 0.910D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.97D-07 MaxDP=2.45D-05 DE=-1.24D-09 OVMax= 1.77D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.54D-08    CP:  1.00D+00  1.09D+00  9.09D-01  8.61D-01  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.66D+00  1.77D+00  3.00D+00  3.00D+00
                    CP:  2.50D+00  1.29D+00
 E= -2900.40854184072     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 3.08D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40854184072     IErMin=18 ErrMin= 3.08D-08
 ErrMax= 3.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-12 BMatP= 2.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.400D-06-0.628D-04 0.419D-03 0.600D-03-0.197D-03-0.425D-02
 Coeff-Com: -0.627D-02 0.645D-02 0.181D-01-0.113D-01-0.365D-01-0.151D-01
 Coeff-Com:  0.118D+00 0.148D+00-0.170D+00-0.246D+00 0.137D+00 0.106D+01
 Coeff:      0.400D-06-0.628D-04 0.419D-03 0.600D-03-0.197D-03-0.425D-02
 Coeff:     -0.627D-02 0.645D-02 0.181D-01-0.113D-01-0.365D-01-0.151D-01
 Coeff:      0.118D+00 0.148D+00-0.170D+00-0.246D+00 0.137D+00 0.106D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.46D-08 MaxDP=6.53D-06 DE=-6.18D-11 OVMax= 4.48D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  1.00D+00  1.09D+00  9.09D-01  8.61D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.67D+00  1.77D+00  3.00D+00  3.00D+00
                    CP:  2.54D+00  1.35D+00  1.26D+00
 E= -2900.40854184077     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 1.33D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40854184077     IErMin=19 ErrMin= 1.33D-08
 ErrMax= 1.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-13 BMatP= 3.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-05-0.555D-04 0.291D-03 0.419D-03 0.242D-03-0.230D-02
 Coeff-Com: -0.475D-02 0.120D-02 0.120D-01-0.330D-02-0.192D-01-0.236D-01
 Coeff-Com:  0.289D-01 0.104D+00-0.332D-01-0.134D+00-0.916D-01 0.328D+00
 Coeff-Com:  0.837D+00
 Coeff:      0.128D-05-0.555D-04 0.291D-03 0.419D-03 0.242D-03-0.230D-02
 Coeff:     -0.475D-02 0.120D-02 0.120D-01-0.330D-02-0.192D-01-0.236D-01
 Coeff:      0.289D-01 0.104D+00-0.332D-01-0.134D+00-0.916D-01 0.328D+00
 Coeff:      0.837D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.23D-08 MaxDP=4.18D-06 DE=-4.64D-11 OVMax= 8.11D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.35D-09    CP:  1.00D+00  1.09D+00  9.09D-01  8.61D-01  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.67D+00  1.79D+00  3.00D+00  3.00D+00
                    CP:  2.54D+00  1.36D+00  1.23D+00  1.27D+00
 E= -2900.40854184074     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 1.13D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2900.40854184077     IErMin=20 ErrMin= 1.13D-08
 ErrMax= 1.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 7.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-06-0.246D-05-0.386D-05-0.334D-05 0.931D-04 0.251D-03
 Coeff-Com: -0.143D-03-0.883D-03-0.332D-03 0.135D-02 0.194D-02-0.309D-02
 Coeff-Com: -0.156D-01-0.197D-02 0.244D-01 0.141D-01-0.505D-01-0.129D+00
 Coeff-Com:  0.203D+00 0.957D+00
 Coeff:      0.271D-06-0.246D-05-0.386D-05-0.334D-05 0.931D-04 0.251D-03
 Coeff:     -0.143D-03-0.883D-03-0.332D-03 0.135D-02 0.194D-02-0.309D-02
 Coeff:     -0.156D-01-0.197D-02 0.244D-01 0.141D-01-0.505D-01-0.129D+00
 Coeff:      0.203D+00 0.957D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.12D-09 MaxDP=1.34D-06 DE= 2.73D-11 OVMax= 2.82D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2900.40854184065     Delta-E=        0.000000000086 Rises=F Damp=F
 DIIS: error= 9.63D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2900.40854184077     IErMin=20 ErrMin= 9.63D-09
 ErrMax= 9.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 2.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.951D-05-0.608D-04-0.842D-04-0.101D-04 0.565D-03 0.893D-03
 Coeff-Com: -0.564D-03-0.258D-02 0.116D-02 0.467D-02 0.418D-02-0.104D-01
 Coeff-Com: -0.235D-01 0.135D-01 0.336D-01 0.852D-02-0.107D+00-0.150D+00
 Coeff-Com:  0.244D+00 0.983D+00
 Coeff:      0.951D-05-0.608D-04-0.842D-04-0.101D-04 0.565D-03 0.893D-03
 Coeff:     -0.564D-03-0.258D-02 0.116D-02 0.467D-02 0.418D-02-0.104D-01
 Coeff:     -0.235D-01 0.135D-01 0.336D-01 0.852D-02-0.107D+00-0.150D+00
 Coeff:      0.244D+00 0.983D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.17D-08 MaxDP=2.61D-06 DE= 8.64D-11 OVMax= 2.90D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.52D-09    CP:  1.00D+00
 E= -2900.40854184072     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 8.27D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2900.40854184077     IErMin=20 ErrMin= 8.27D-09
 ErrMax= 8.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-14 BMatP= 1.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.952D-05 0.992D-05-0.481D-04-0.292D-03 0.521D-04 0.649D-03
 Coeff-Com:  0.724D-03-0.123D-02-0.234D-02 0.945D-03 0.136D-01 0.871D-02
 Coeff-Com: -0.206D-01-0.213D-01 0.287D-01 0.129D+00-0.495D-01-0.722D+00
 Coeff-Com: -0.630D+00 0.226D+01
 Coeff:      0.952D-05 0.992D-05-0.481D-04-0.292D-03 0.521D-04 0.649D-03
 Coeff:      0.724D-03-0.123D-02-0.234D-02 0.945D-03 0.136D-01 0.871D-02
 Coeff:     -0.206D-01-0.213D-01 0.287D-01 0.129D+00-0.495D-01-0.722D+00
 Coeff:     -0.630D+00 0.226D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.82D-08 MaxDP=3.81D-06 DE=-6.64D-11 OVMax= 6.38D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.75D-09    CP:  1.00D+00  2.27D+00
 E= -2900.40854184066     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 5.29D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2900.40854184077     IErMin=20 ErrMin= 5.29D-09
 ErrMax= 5.29D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-14 BMatP= 7.58D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.65D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.67D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.75D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.53D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.01D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.134D-03-0.995D-04-0.417D-03-0.529D-03 0.163D-02 0.542D-02
 Coeff-Com: -0.342D-02-0.909D-02-0.109D-02 0.439D-01 0.621D-01-0.142D+00
 Coeff-Com: -0.649D+00 0.570D-01 0.164D+01
 Coeff:      0.134D-03-0.995D-04-0.417D-03-0.529D-03 0.163D-02 0.542D-02
 Coeff:     -0.342D-02-0.909D-02-0.109D-02 0.439D-01 0.621D-01-0.142D+00
 Coeff:     -0.649D+00 0.570D-01 0.164D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=1.72D-06 DE= 6.00D-11 OVMax= 6.51D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.63D-09    CP:  1.00D+00  2.45D+00  2.04D+00
 E= -2900.40854184067     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 2.41D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2900.40854184077     IErMin=16 ErrMin= 2.41D-09
 ErrMax= 2.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-14 BMatP= 3.60D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.05D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.272D-04-0.583D-04-0.431D-03-0.900D-03 0.241D-02 0.158D-02
 Coeff-Com: -0.282D-02-0.109D-01-0.179D-02 0.647D-01 0.109D+00-0.217D+00
 Coeff-Com: -0.658D+00 0.817D+00 0.896D+00
 Coeff:      0.272D-04-0.583D-04-0.431D-03-0.900D-03 0.241D-02 0.158D-02
 Coeff:     -0.282D-02-0.109D-01-0.179D-02 0.647D-01 0.109D+00-0.217D+00
 Coeff:     -0.658D+00 0.817D+00 0.896D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.87D-09 MaxDP=9.74D-07 DE=-1.09D-11 OVMax= 3.73D-07

 Error on total polarization charges =  0.01480
 SCF Done:  E(UBHandHLYP) =  -2900.40854184     A.U. after   24 cycles
            NFock= 24  Conv=0.69D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890799137989D+03 PE=-1.074567765250D+04 EE= 3.015146302697D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Tue Jun  8 01:50:18 2021, MaxMem=  4294967296 cpu:      5198.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.17432334D+03


 **** Warning!!: The largest beta MO coefficient is  0.17466386D+03

 Leave Link  801 at Tue Jun  8 01:50:18 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  8 01:50:21 2021, MaxMem=  4294967296 cpu:        44.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  8 01:50:21 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  8 01:57:40 2021, MaxMem=  4294967296 cpu:      6896.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.91D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.12D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.59D-01 7.64D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.03D-03 3.88D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.23D-05 7.34D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.77D-07 4.00D-05.
     94 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.16D-09 2.50D-06.
     32 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.62D-11 1.98D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.32D-13 1.93D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.54D-15 3.35D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 3.08D-15 3.55D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   747 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  8 02:29:55 2021, MaxMem=  4294967296 cpu:     30719.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Tue Jun  8 02:30:09 2021, MaxMem=  4294967296 cpu:       220.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  8 02:30:09 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  8 02:35:25 2021, MaxMem=  4294967296 cpu:      5038.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.02839491D-01 5.27228016D+00 3.42016878D+00
 Polarizability= 1.95724342D+02 1.31876134D+00 1.64175978D+02
                -1.67105704D+00 1.91096979D+00 1.67419551D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000066731    0.000575997   -0.000449527
      2        6          -0.000326122   -0.000016969   -0.000294855
      3        6          -0.000055749   -0.000409557   -0.000311788
      4        1          -0.000035665   -0.000070888   -0.000010126
      5        1          -0.000114757   -0.000057743    0.000290428
      6        1           0.000266860    0.000384505   -0.000832269
      7        7          -0.000154961   -0.000249132    0.000105102
      8        1           0.000185806   -0.000037455    0.000390775
      9        1           0.000155046   -0.000037202    0.000015745
     10        1           0.000054542    0.000309711    0.000144290
     11        8           0.000192812   -0.000077369    0.000046745
     12        1          -0.000241363   -0.000269904    0.001021100
     13        8          -0.000089442    0.000113261    0.000019685
     14       29           0.000095578   -0.000311407   -0.000317383
     15       17          -0.000031258    0.000103890   -0.000070424
     16        6           0.000153247   -0.000137184    0.000052611
     17        6          -0.000287923    0.000107816   -0.000024069
     18        6          -0.000057719    0.000003858    0.000011579
     19        1           0.000038051    0.000023958    0.000023816
     20        1           0.000320628    0.000047504    0.000047843
     21        1           0.000017742    0.000001445    0.000004673
     22        7           0.000111960   -0.000023268    0.000226006
     23        1           0.000067300    0.000029330    0.000063914
     24        1           0.000009825    0.000019214   -0.000095887
     25        1          -0.000103572    0.000019580   -0.000008325
     26        8          -0.000070739   -0.000059388    0.000078379
     27        1          -0.000009002   -0.000034978   -0.000102331
     28        8          -0.000103665    0.000138474    0.000001213
     29        8          -0.000079437   -0.000036979   -0.000031152
     30        8          -0.000046189   -0.000027703   -0.000002929
     31        1           0.000015721    0.000018619    0.000016981
     32        1           0.000003906   -0.000030073    0.000009785
     33        1           0.000012971    0.000003944    0.000029092
     34        1           0.000038838   -0.000013909   -0.000048698
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001021100 RMS     0.000206210
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  8 02:35:26 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001351865 RMS     0.000260444
 Search for a local minimum.
 Step number  12 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26044D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  1 -1  0  0  0 -1  0  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.91449.
 Iteration  1 RMS(Cart)=  0.05181852 RMS(Int)=  0.00087672
 Iteration  2 RMS(Cart)=  0.00181957 RMS(Int)=  0.00001079
 Iteration  3 RMS(Cart)=  0.00000185 RMS(Int)=  0.00001074
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001074
 ITry= 1 IFail=0 DXMaxC= 2.97D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86789  -0.00072  -0.00021   0.00000  -0.00020   2.86769
    R2        2.46533  -0.00062  -0.00126   0.00000  -0.00126   2.46408
    R3        2.30327  -0.00013   0.00017   0.00000   0.00017   2.30344
    R4        2.88364  -0.00045  -0.00239   0.00000  -0.00239   2.88126
    R5        2.77544   0.00012  -0.00066   0.00000  -0.00065   2.77480
    R6        2.05718  -0.00022   0.00019   0.00000   0.00019   2.05737
    R7        2.04885  -0.00005  -0.00002   0.00000  -0.00002   2.04883
    R8        2.05181   0.00019   0.00020   0.00000   0.00020   2.05201
    R9        2.04997   0.00028   0.00133   0.00000   0.00133   2.05131
   R10        1.91930  -0.00002   0.00014   0.00000   0.00014   1.91944
   R11        1.91116  -0.00004   0.00025   0.00000   0.00025   1.91141
   R12        3.83744   0.00017   0.00314   0.00000   0.00314   3.84058
   R13        3.75676  -0.00002   0.00059   0.00000   0.00059   3.75734
   R14        1.81318   0.00020  -0.00009   0.00000  -0.00009   1.81310
   R15        3.84773   0.00001  -0.00433   0.00000  -0.00434   3.84339
   R16        4.67130  -0.00012   0.00092   0.00000   0.00092   4.67222
   R17        3.85508   0.00012  -0.00147   0.00000  -0.00147   3.85361
   R18        3.81926  -0.00013   0.00300   0.00000   0.00300   3.82226
   R19        2.84720   0.00020  -0.00008   0.00000  -0.00009   2.84712
   R20        2.45681  -0.00003   0.00015   0.00000   0.00015   2.45697
   R21        2.31080   0.00002  -0.00020   0.00000  -0.00020   2.31059
   R22        2.88652   0.00006  -0.00013   0.00000  -0.00013   2.88639
   R23        2.77367   0.00009   0.00033   0.00000   0.00033   2.77400
   R24        2.05246   0.00008   0.00002   0.00000   0.00002   2.05247
   R25        2.04959   0.00003  -0.00003   0.00000  -0.00003   2.04956
   R26        2.05277  -0.00028  -0.00008   0.00000  -0.00008   2.05269
   R27        2.04792   0.00001   0.00000   0.00000   0.00000   2.04791
   R28        1.92574  -0.00006  -0.00002   0.00000  -0.00002   1.92572
   R29        1.91641   0.00005   0.00001   0.00000   0.00001   1.91642
   R30        3.65301   0.00003   0.00245   0.00000   0.00245   3.65546
   R31        3.88810   0.00002  -0.00074   0.00000  -0.00075   3.88736
   R32        1.82102   0.00010   0.00001   0.00000   0.00001   1.82103
   R33        1.80772   0.00002   0.00002   0.00000   0.00002   1.80774
   R34        1.80761   0.00002   0.00000   0.00000   0.00000   1.80761
   R35        1.82368   0.00000   0.00007   0.00000   0.00007   1.82375
   R36        1.80491   0.00002   0.00000   0.00000   0.00000   1.80491
    A1        2.09017  -0.00111   0.00154   0.00000   0.00151   2.09169
    A2        2.12536   0.00037  -0.00265   0.00000  -0.00258   2.12278
    A3        2.06718   0.00074   0.00100   0.00000   0.00096   2.06814
    A4        1.98153  -0.00083   0.00563   0.00000   0.00561   1.98714
    A5        1.88279   0.00000  -0.00246   0.00000  -0.00240   1.88040
    A6        1.83740   0.00032  -0.00566   0.00000  -0.00567   1.83173
    A7        1.95825   0.00101   0.01028   0.00000   0.01026   1.96851
    A8        1.91042  -0.00024  -0.00365   0.00000  -0.00364   1.90678
    A9        1.88751  -0.00028  -0.00578   0.00000  -0.00579   1.88172
   A10        1.89714   0.00020   0.00109   0.00000   0.00109   1.89823
   A11        1.93398   0.00056   0.00653   0.00000   0.00653   1.94051
   A12        1.96663  -0.00135  -0.00700   0.00000  -0.00700   1.95963
   A13        1.90023  -0.00022  -0.00117   0.00000  -0.00117   1.89906
   A14        1.87263   0.00037  -0.00498   0.00000  -0.00497   1.86766
   A15        1.89133   0.00045   0.00520   0.00000   0.00520   1.89653
   A16        1.93147   0.00006  -0.00084   0.00000  -0.00086   1.93061
   A17        1.92126   0.00009   0.00228   0.00000   0.00227   1.92353
   A18        1.96719  -0.00017  -0.00756   0.00000  -0.00752   1.95968
   A19        1.87118  -0.00005  -0.00069   0.00000  -0.00068   1.87050
   A20        1.94080   0.00002   0.00034   0.00000   0.00033   1.94113
   A21        1.82679   0.00005   0.00723   0.00000   0.00722   1.83401
   A22        2.79684  -0.00009  -0.00035   0.00000  -0.00033   2.79651
   A23        1.99136  -0.00107  -0.00435   0.00000  -0.00435   1.98702
   A24        2.00472  -0.00022   0.00070   0.00000   0.00076   2.00548
   A25        1.41186  -0.00001   0.00033   0.00000   0.00034   1.41220
   A26        1.69918  -0.00008   0.00505   0.00000   0.00504   1.70422
   A27        1.73395   0.00003   0.00138   0.00000   0.00138   1.73533
   A28        2.85085   0.00010  -0.00880   0.00000  -0.00879   2.84206
   A29        1.72757  -0.00007  -0.01251   0.00000  -0.01251   1.71506
   A30        2.70765   0.00012   0.01536   0.00000   0.01537   2.72302
   A31        1.59583   0.00008  -0.00058   0.00000  -0.00060   1.59523
   A32        1.84302  -0.00004  -0.00336   0.00000  -0.00336   1.83966
   A33        1.71814  -0.00002   0.00343   0.00000   0.00343   1.72157
   A34        1.42141  -0.00002  -0.00045   0.00000  -0.00045   1.42096
   A35        2.00635   0.00014  -0.00009   0.00000  -0.00009   2.00626
   A36        2.13676   0.00001   0.00001   0.00000   0.00001   2.13678
   A37        2.13985  -0.00014   0.00008   0.00000   0.00008   2.13993
   A38        1.91458   0.00003   0.00037   0.00000   0.00038   1.91496
   A39        1.87719  -0.00013   0.00013   0.00000   0.00013   1.87732
   A40        1.87734   0.00007  -0.00019   0.00000  -0.00019   1.87715
   A41        1.95254   0.00026   0.00026   0.00000   0.00026   1.95281
   A42        1.90619  -0.00019  -0.00008   0.00000  -0.00008   1.90611
   A43        1.93428  -0.00004  -0.00050   0.00000  -0.00050   1.93379
   A44        1.90503  -0.00001   0.00000   0.00000   0.00000   1.90503
   A45        1.93581   0.00019   0.00005   0.00000   0.00005   1.93586
   A46        1.92945  -0.00004  -0.00008   0.00000  -0.00008   1.92937
   A47        1.89895  -0.00005   0.00010   0.00000   0.00010   1.89905
   A48        1.89276  -0.00001  -0.00003   0.00000  -0.00003   1.89273
   A49        1.90109  -0.00009  -0.00003   0.00000  -0.00003   1.90106
   A50        1.93830   0.00007   0.00065   0.00000   0.00065   1.93895
   A51        1.86346   0.00002   0.00012   0.00000   0.00012   1.86357
   A52        1.93116  -0.00008   0.00066   0.00000   0.00066   1.93182
   A53        1.92012  -0.00010  -0.00165   0.00000  -0.00165   1.91847
   A54        1.93868   0.00006  -0.00025   0.00000  -0.00025   1.93843
   A55        1.86937   0.00003   0.00045   0.00000   0.00045   1.86982
   A56        2.73120   0.00002   0.00210   0.00000   0.00210   2.73330
   A57        1.93870   0.00005  -0.00022   0.00000  -0.00022   1.93848
   A58        1.98932   0.00008  -0.00040   0.00000  -0.00040   1.98891
   A59        1.33807   0.00008   0.00068   0.00000   0.00068   1.33875
   A60        2.05326  -0.00001  -0.00530   0.00000  -0.00530   2.04796
   A61        2.06432  -0.00001   0.00465   0.00000   0.00466   2.06898
   A62        2.05559  -0.00001  -0.00312   0.00000  -0.00312   2.05246
   A63        2.07705  -0.00006   0.00307   0.00000   0.00307   2.08012
   A64        1.84963   0.00002   0.00002   0.00000   0.00002   1.84965
   A65        1.62071   0.00003  -0.00287   0.00000  -0.00287   1.61784
   A66        2.13673   0.00000  -0.00297   0.00000  -0.00297   2.13377
   A67        1.86119  -0.00002   0.00014   0.00000   0.00015   1.86133
   A68        2.98470   0.00009   0.01363   0.00000   0.01363   2.99834
   A69        2.97152   0.00006  -0.01182   0.00000  -0.01182   2.95970
    D1        0.88704  -0.00114  -0.09119   0.00000  -0.09118   0.79586
    D2        3.06859  -0.00042  -0.07572   0.00000  -0.07572   2.99287
    D3       -1.20228  -0.00059  -0.08613   0.00000  -0.08612  -1.28840
    D4       -2.28838  -0.00080  -0.09466   0.00000  -0.09466  -2.38304
    D5       -0.10683  -0.00007  -0.07919   0.00000  -0.07919  -0.18602
    D6        1.90548  -0.00024  -0.08960   0.00000  -0.08960   1.81588
    D7        0.01568  -0.00059  -0.04398   0.00000  -0.04398  -0.02830
    D8       -3.09321  -0.00092  -0.04054   0.00000  -0.04055  -3.13375
    D9       -0.07466  -0.00001   0.05898   0.00000   0.05899  -0.01567
   D10        3.03354   0.00030   0.05557   0.00000   0.05557   3.08911
   D11        3.14044   0.00028  -0.01820   0.00000  -0.01818   3.12225
   D12        1.05297   0.00008  -0.02143   0.00000  -0.02142   1.03155
   D13       -1.06951   0.00004  -0.02794   0.00000  -0.02792  -1.09743
   D14        0.99999   0.00013  -0.02742   0.00000  -0.02744   0.97255
   D15       -1.08748  -0.00007  -0.03066   0.00000  -0.03067  -1.11815
   D16        3.07323  -0.00011  -0.03716   0.00000  -0.03718   3.03605
   D17       -1.09549   0.00000  -0.02428   0.00000  -0.02428  -1.11977
   D18        3.10023  -0.00020  -0.02751   0.00000  -0.02751   3.07272
   D19        0.97775  -0.00024  -0.03401   0.00000  -0.03402   0.94373
   D20        2.41646   0.00004   0.05129   0.00000   0.05130   2.46776
   D21       -1.80144   0.00007   0.05134   0.00000   0.05135  -1.75010
   D22        0.23081   0.00009   0.05716   0.00000   0.05717   0.28799
   D23       -1.67135  -0.00033   0.06392   0.00000   0.06392  -1.60743
   D24        0.39393  -0.00030   0.06397   0.00000   0.06396   0.45789
   D25        2.42618  -0.00028   0.06979   0.00000   0.06979   2.49597
   D26        0.43740  -0.00019   0.06186   0.00000   0.06186   0.49926
   D27        2.50268  -0.00016   0.06192   0.00000   0.06191   2.56459
   D28       -1.74825  -0.00014   0.06774   0.00000   0.06774  -1.68051
   D29       -2.23467   0.00011  -0.00567   0.00000  -0.00570  -2.24037
   D30        1.95299  -0.00001  -0.00754   0.00000  -0.00754   1.94545
   D31       -0.03419  -0.00005  -0.01592   0.00000  -0.01591  -0.05010
   D32       -0.21807  -0.00007  -0.02718   0.00000  -0.02719  -0.24526
   D33       -1.92806   0.00000  -0.01375   0.00000  -0.01376  -1.94181
   D34        2.48382   0.00005  -0.01162   0.00000  -0.01163   2.47219
   D35        0.88904   0.00001  -0.01247   0.00000  -0.01247   0.87657
   D36       -2.39864  -0.00004  -0.02060   0.00000  -0.02060  -2.41923
   D37        2.17456   0.00003  -0.00716   0.00000  -0.00716   2.16740
   D38        0.30326   0.00007  -0.00503   0.00000  -0.00504   0.29822
   D39       -1.29153   0.00004  -0.00588   0.00000  -0.00588  -1.29741
   D40        1.86974  -0.00001  -0.02398   0.00000  -0.02398   1.84576
   D41        0.15975   0.00005  -0.01054   0.00000  -0.01054   0.14921
   D42       -1.71156   0.00010  -0.00842   0.00000  -0.00841  -1.71997
   D43        2.97684   0.00006  -0.00926   0.00000  -0.00926   2.96759
   D44       -0.15414   0.00000   0.02083   0.00000   0.02082  -0.13332
   D45       -2.15454  -0.00003   0.02391   0.00000   0.02391  -2.13063
   D46        1.87044  -0.00004   0.02466   0.00000   0.02465   1.89509
   D47        0.16434   0.00005  -0.01624   0.00000  -0.01624   0.14810
   D48        1.84127  -0.00002  -0.00923   0.00000  -0.00923   1.83204
   D49       -1.45184   0.00002  -0.01946   0.00000  -0.01946  -1.47130
   D50       -2.71788  -0.00003  -0.00646   0.00000  -0.00646  -2.72434
   D51       -2.57070  -0.00011   0.01000   0.00000   0.01000  -2.56071
   D52        1.61919  -0.00004   0.01156   0.00000   0.01156   1.63075
   D53       -0.40926  -0.00005   0.01061   0.00000   0.01061  -0.39865
   D54       -1.02616  -0.00007   0.01561   0.00000   0.01561  -1.01055
   D55       -3.11946   0.00000   0.01718   0.00000   0.01718  -3.10228
   D56        1.13528  -0.00001   0.01623   0.00000   0.01623   1.15151
   D57        1.96002  -0.00003   0.00496   0.00000   0.00495   1.96498
   D58       -0.13327   0.00004   0.00652   0.00000   0.00652  -0.12675
   D59       -2.16172   0.00004   0.00557   0.00000   0.00557  -2.15615
   D60        0.27686  -0.00001   0.00108   0.00000   0.00108   0.27794
   D61       -1.81644   0.00006   0.00265   0.00000   0.00265  -1.81379
   D62        2.43830   0.00005   0.00170   0.00000   0.00170   2.44000
   D63        1.49982   0.00009   0.00015   0.00000   0.00015   1.49997
   D64        2.58292   0.00016   0.01407   0.00000   0.01408   2.59699
   D65       -1.96715   0.00010   0.00149   0.00000   0.00148  -1.96567
   D66       -0.14105   0.00006  -0.00239   0.00000  -0.00239  -0.14344
   D67        1.25257  -0.00019  -0.00281   0.00000  -0.00281   1.24976
   D68       -2.90324   0.00006  -0.00219   0.00000  -0.00219  -2.90543
   D69       -0.81889  -0.00003  -0.00281   0.00000  -0.00281  -0.82170
   D70       -1.86656  -0.00020  -0.00306   0.00000  -0.00306  -1.86962
   D71        0.26081   0.00005  -0.00244   0.00000  -0.00244   0.25838
   D72        2.34516  -0.00003  -0.00306   0.00000  -0.00306   2.34210
   D73       -3.10970   0.00004  -0.00022   0.00000  -0.00022  -3.10992
   D74        0.00938   0.00006   0.00003   0.00000   0.00003   0.00942
   D75       -0.03252  -0.00009   0.00333   0.00000   0.00333  -0.02919
   D76        3.13325  -0.00010   0.00306   0.00000   0.00306   3.13631
   D77       -3.09556   0.00003  -0.00108   0.00000  -0.00108  -3.09664
   D78        1.09561  -0.00002  -0.00123   0.00000  -0.00123   1.09438
   D79       -1.01507  -0.00001  -0.00117   0.00000  -0.00117  -1.01624
   D80        1.10596   0.00002  -0.00165   0.00000  -0.00165   1.10431
   D81       -0.98606  -0.00003  -0.00180   0.00000  -0.00180  -0.98786
   D82       -3.09674  -0.00003  -0.00174   0.00000  -0.00174  -3.09849
   D83       -1.04200   0.00003  -0.00114   0.00000  -0.00114  -1.04315
   D84       -3.13402  -0.00002  -0.00129   0.00000  -0.00129  -3.13531
   D85        1.03848  -0.00001  -0.00123   0.00000  -0.00123   1.03725
   D86       -0.34404   0.00001  -0.00005   0.00000  -0.00005  -0.34409
   D87        1.71521   0.00001  -0.00055   0.00000  -0.00055   1.71466
   D88       -2.50118   0.00002  -0.00119   0.00000  -0.00119  -2.50238
   D89        1.75955   0.00012   0.00065   0.00000   0.00065   1.76020
   D90       -2.46439   0.00012   0.00015   0.00000   0.00015  -2.46424
   D91       -0.39760   0.00013  -0.00049   0.00000  -0.00049  -0.39809
   D92       -2.39167   0.00002   0.00038   0.00000   0.00038  -2.39129
   D93       -0.33243   0.00002  -0.00012   0.00000  -0.00012  -0.33255
   D94        1.73436   0.00004  -0.00076   0.00000  -0.00076   1.73360
   D95        0.13928   0.00004  -0.00836   0.00000  -0.00835   0.13092
   D96        2.04107   0.00006  -0.01099   0.00000  -0.01099   2.03008
   D97       -1.90165  -0.00003  -0.00690   0.00000  -0.00691  -1.90855
   D98        0.00015  -0.00001  -0.00953   0.00000  -0.00954  -0.00939
   D99        2.17605   0.00000  -0.00341   0.00000  -0.00340   2.17265
   D100      -2.20534   0.00002  -0.00604   0.00000  -0.00604  -2.21138
   D101       0.45277   0.00000  -0.00633   0.00000  -0.00633   0.44644
   D102       2.61400   0.00007  -0.00521   0.00000  -0.00520   2.60880
   D103      -1.57200   0.00001  -0.00708   0.00000  -0.00708  -1.57908
   D104      -0.17488   0.00003  -0.00296   0.00000  -0.00296  -0.17785
   D105       1.82284   0.00006  -0.00856   0.00000  -0.00856   1.81428
   D106      -2.18494   0.00000  -0.00864   0.00000  -0.00864  -2.19358
         Item               Value     Threshold  Converged?
 Maximum Force            0.001352     0.000450     NO 
 RMS     Force            0.000260     0.000300     YES
 Maximum Displacement     0.296782     0.001800     NO 
 RMS     Displacement     0.051936     0.001200     NO 
 Predicted change in Energy=-1.229589D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  8 02:35:35 2021, MaxMem=  4294967296 cpu:       129.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.588275   -0.276143   -1.161881
      2          6           0       -2.749552    0.780179   -0.084370
      3          6           0       -4.063363    0.682527    0.683132
      4          1           0       -4.083415    1.458340    1.440223
      5          1           0       -4.163086   -0.283448    1.169009
      6          1           0       -4.926217    0.840466    0.043713
      7          7           0       -1.572858    0.709496    0.791113
      8          1           0       -2.713473    1.730257   -0.614796
      9          1           0       -1.279818    1.640511    1.072244
     10          1           0       -1.795616    0.198888    1.635354
     11          8           0       -3.577463   -0.533511   -1.971518
     12          1           0       -4.369377   -0.022766   -1.791079
     13          8           0       -1.536940   -0.872284   -1.320287
     14         29           0       -0.039999   -0.318538   -0.059729
     15         17           0       -0.091154   -2.284832    1.438265
     16          6           0        2.409890   -0.333472   -1.321614
     17          6           0        2.604687    0.845544   -0.404061
     18          6           0        2.595749    2.138446   -1.217267
     19          1           0        2.781987    2.976744   -0.554779
     20          1           0        1.635747    2.283577   -1.704349
     21          1           0        3.373271    2.118468   -1.971909
     22          7           0        1.524655    0.816639    0.589687
     23          1           0        3.572723    0.731334    0.075028
     24          1           0        1.858609    0.390721    1.453126
     25          1           0        1.215541    1.754784    0.819426
     26          8           0        3.427087   -0.610080   -2.082693
     27          1           0        3.232452   -1.353215   -2.664487
     28          8           0        1.364427   -0.966161   -1.363301
     29          8           0       -0.112450    3.218188    1.390877
     30          8           0        2.268154   -0.765492    2.948882
     31          1           0       -0.051875    3.545961    2.287543
     32          1           0        1.634204   -1.434938    2.663674
     33          1           0        3.110856   -1.206418    3.036541
     34          1           0       -0.224297    3.989088    0.835739
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517517   0.000000
     3  C    2.549315   1.524695   0.000000
     4  H    3.466240   2.136229   1.084193   0.000000
     5  H    2.813029   2.168027   1.085876   1.764576   0.000000
     6  H    2.857664   2.181263   1.085504   1.744225   1.764041
     7  N    2.411792   1.468358   2.492991   2.699075   2.799647
     8  H    2.083415   1.088715   2.145824   2.484710   3.055871
     9  H    3.221326   2.058652   2.969388   2.833505   3.467595
    10  H    2.945927   2.050694   2.506653   2.618840   2.460699
    11  O    1.303933   2.443879   2.960070   3.982892   3.204433
    12  H    1.905889   2.486244   2.590908   3.566057   2.978696
    13  O    1.218927   2.393440   3.579656   4.420040   3.666056
    14  Cu   2.776733   2.923947   4.212058   4.664371   4.302426
    15  Cl   4.126889   4.333566   5.015365   5.472612   4.545181
    16  C    5.001046   5.421332   6.852318   7.280202   7.029205
    17  C    5.366501   5.364173   6.758066   6.964741   7.039313
    18  C    5.719040   5.630328   7.076369   7.220529   7.565827
    19  H    6.307897   5.970268   7.324935   7.308852   7.863481
    20  H    4.968783   4.910741   6.383046   6.578614   6.962202
    21  H    6.475364   6.545440   8.025877   8.226821   8.510655
    22  N    4.601996   4.327185   5.590408   5.708383   5.822045
    23  H    6.364185   6.324473   7.660416   7.810809   7.878408
    24  H    5.201706   4.873471   5.978945   6.037186   6.065973
    25  H    4.745446   4.181945   5.388426   5.343426   5.762484
    26  O    6.094587   6.639050   8.088724   8.549675   8.263836
    27  H    6.107272   6.855126   8.281287   8.847338   8.398457
    28  O    4.017530   4.648676   6.030502   6.589152   6.118176
    29  O    4.985643   3.882595   4.747651   4.343738   5.358948
    30  O    6.381437   6.063587   6.878843   6.896659   6.690378
    31  H    5.739367   4.533540   5.183187   4.618380   5.728660
    32  H    5.814379   5.628126   6.392845   6.523730   6.096599
    33  H    7.139486   6.930443   7.783062   7.836243   7.566359
    34  H    5.269827   4.185763   5.069030   4.654340   5.820626
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438136   0.000000
     8  H    2.474187   2.078349   0.000000
     9  H    3.872231   1.015725   2.215745   0.000000
    10  H    3.570099   1.011476   2.872408   1.631385   0.000000
    11  O    2.787132   3.632580   2.777016   4.389764   4.089121
    12  H    2.102785   3.876138   2.683049   4.528851   4.291133
    13  O    4.034998   2.638432   2.941966   3.479145   3.154383
    14  Cu   5.022859   2.032349   3.413667   2.579997   2.494639
    15  Cl   5.923690   3.402977   5.216566   4.117670   3.018758
    16  C    7.553854   4.627491   5.568430   4.820903   5.168495
    17  C    7.544206   4.347279   5.395364   4.230937   4.892856
    18  C    7.736589   4.842807   5.358864   4.528777   5.584212
    19  H    8.021115   5.090826   5.635371   4.575039   5.785120
    20  H    6.942453   4.358922   4.517632   4.077195   5.222432
    21  H    8.635828   5.838123   6.248273   5.580909   6.588970
    22  N    6.473979   3.105904   4.499690   2.962549   3.535426
    23  H    8.499698   5.195215   6.402340   5.036685   5.615797
    24  H    6.944247   3.509250   5.193706   3.399524   3.663791
    25  H    6.257707   2.978019   4.182671   2.510735   3.486203
    26  O    8.740903   5.916037   6.733378   6.097027   6.461805
    27  H    8.871892   6.267930   7.004502   6.579220   6.795522
    28  O    6.694460   4.009609   4.945725   4.440568   4.509450
    29  O    5.535410   2.964126   3.605826   1.988300   3.465399
    30  O    7.923262   4.645958   6.614013   4.679607   4.378311
    31  H    6.009466   3.549399   4.336411   2.572069   3.829998
    32  H    7.421643   4.288394   6.298342   4.525766   3.935796
    33  H    8.817103   5.536230   7.475234   5.589408   5.292606
    34  H    5.713945   3.546313   3.660924   2.585706   4.180197
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959451   0.000000
    13  O    2.168549   2.994332   0.000000
    14  Cu   4.026760   4.672105   2.033832   0.000000
    15  Cl   5.181515   5.817972   3.419825   2.472432   0.000000
    16  C    6.025843   6.802602   3.983439   2.755818   4.204754
    17  C    6.525159   7.163474   4.576404   2.909986   4.523381
    18  C    6.768811   7.315264   5.114121   3.784684   5.816932
    19  H    7.400786   7.852866   5.835593   4.366642   6.317542
    20  H    5.931688   6.433370   4.491425   3.504839   5.807630
    21  H    7.439469   8.035309   5.786137   4.609321   6.559007
    22  N    5.866369   6.411885   3.984197   2.039243   3.598617
    23  H    7.544093   8.193166   5.534180   3.764592   4.937577
    24  H    6.491014   7.034461   4.562538   2.529129   3.310646
    25  H    5.999879   6.416052   4.365319   2.578363   4.290561
    26  O    7.005851   7.823991   5.029073   4.024682   5.251663
    27  H    6.893988   7.766643   4.978480   4.308626   5.361608
    28  O    4.997938   5.826619   2.903203   2.022653   3.421458
    29  O    6.114512   6.224955   5.109945   3.823341   5.503265
    30  O    7.644304   8.189975   5.719785   3.818256   3.186956
    31  H    6.871060   6.929055   5.894298   4.521524   5.892450
    32  H    7.032712   7.608024   5.122956   3.386182   2.280527
    33  H    8.382546   8.981138   6.379311   4.505897   3.737690
    34  H    6.291129   6.338520   5.477628   4.403575   6.304192
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506628   0.000000
    18  C    2.481091   1.527410   0.000000
    19  H    3.418190   2.143867   1.084581   0.000000
    20  H    2.755854   2.167379   1.086239   1.765179   0.000000
    21  H    2.713484   2.160834   1.083708   1.759122   1.765741
    22  N    2.399890   1.467937   2.481834   2.748952   2.725225
    23  H    2.106325   1.086123   2.145803   2.462475   3.054098
    24  H    2.920197   2.052472   3.275503   3.401738   3.688118
    25  H    3.220456   2.062369   2.490039   2.415653   2.612591
    26  O    1.300170   2.369174   2.999080   3.951706   3.424221
    27  H    1.876111   3.215300   3.832954   4.837596   4.086268
    28  O    1.222713   2.395968   3.343063   4.267281   3.278830
    29  O    5.131676   4.029153   3.911854   3.495946   3.675611
    30  O    4.294632   3.735093   5.088907   5.152087   5.599046
    31  H    5.842628   4.646968   4.612451   4.053835   4.514076
    32  H    4.206832   3.943784   5.362401   5.580213   5.736460
    33  H    4.499656   4.037883   5.435838   5.523095   6.068941
    34  H    5.502512   4.407054   3.948718   3.463542   3.580583
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416711   0.000000
    23  H    2.480700   2.113465   0.000000
    24  H    4.124339   1.019047   2.225614   0.000000
    25  H    3.546776   1.014124   2.675423   1.635781   0.000000
    26  O    2.731326   3.577204   2.544870   3.995466   4.348082
    27  H    3.542891   4.267844   3.459202   4.677980   5.085788
    28  O    3.731059   2.649191   3.134781   3.165060   3.491419
    29  O    4.966686   3.014872   4.636421   3.447247   2.057101
    30  O    5.809707   2.936278   3.493054   1.934384   3.463289
    31  H    5.649097   3.580134   5.094610   3.781764   2.640081
    32  H    6.094233   3.063172   3.892516   2.202003   3.708215
    33  H    6.017333   3.549068   3.569141   2.574137   4.156506
    34  H    4.931998   3.630951   5.060534   4.203321   2.658103
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963648   0.000000
    28  O    2.213343   2.309202   0.000000
    29  O    6.264954   6.966496   5.222589   0.000000
    30  O    5.165658   5.725836   4.410432   4.895340   0.000000
    31  H    6.962386   7.701385   5.974431   0.956616   4.940499
    32  H    5.140313   5.563306   4.063133   5.130535   0.965087
    33  H    5.163544   5.704214   4.739868   5.716209   0.955116
    34  H    6.557606   7.262293   5.649276   0.956544   5.769204
                   31         32         33         34
    31  H    0.000000
    32  H    5.271972   0.000000
    33  H    5.757514   1.540050   0.000000
    34  H    1.527687   6.017926   6.554393   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.07D+00
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.583538   -0.302312   -1.158859
      2          6           0       -2.746757    0.775729   -0.103376
      3          6           0       -4.062599    0.694579    0.662567
      4          1           0       -4.083990    1.485578    1.403739
      5          1           0       -4.164305   -0.261287    1.167645
      6          1           0       -4.923695    0.840155    0.017865
      7          7           0       -1.572358    0.721946    0.776381
      8          1           0       -2.708592    1.714845   -0.652836
      9          1           0       -1.279322    1.658253    1.039355
     10          1           0       -1.797664    0.228699    1.630212
     11          8           0       -3.570851   -0.575314   -1.965658
     12          1           0       -4.362831   -0.060454   -1.797634
     13          8           0       -1.532259   -0.902291   -1.302458
     14         29           0       -0.038120   -0.324203   -0.049528
     15         17           0       -0.094612   -2.259722    1.487837
     16          6           0        2.414974   -0.366442   -1.304550
     17          6           0        2.608331    0.830773   -0.410560
     18          6           0        2.602464    2.106949   -1.249800
     19          1           0        2.787651    2.958357   -0.603945
     20          1           0        1.643821    2.242873   -1.742186
     21          1           0        3.381896    2.071136   -2.001881
     22          7           0        1.525741    0.822771    0.580790
     23          1           0        3.575051    0.725596    0.073229
     24          1           0        1.857160    0.414187    1.453531
     25          1           0        1.216761    1.765597    0.790690
     26          8           0        3.433900   -0.659133   -2.057255
     27          1           0        3.240182   -1.413758   -2.624381
     28          8           0        1.369135   -0.999097   -1.336104
     29          8           0       -0.111562    3.241223    1.328977
     30          8           0        2.261993   -0.711793    2.973439
     31          1           0       -0.053027    3.587044    2.218975
     32          1           0        1.628261   -1.386423    2.700216
     33          1           0        3.104130   -1.151456    3.072175
     34          1           0       -0.221398    4.000803    0.758057
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4517886      0.2635374      0.2618428
 Leave Link  202 at Tue Jun  8 02:35:35 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.8245964752 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2648
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.24D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     161
 GePol: Fraction of low-weight points (<1% of avg)   =       6.08%
 GePol: Cavity surface area                          =    351.871 Ang**2
 GePol: Cavity volume                                =    360.724 Ang**3
 Leave Link  301 at Tue Jun  8 02:35:35 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.30D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.77D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   446   446   446   446   446 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  8 02:35:37 2021, MaxMem=  4294967296 cpu:        28.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  8 02:35:37 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999953   -0.009730    0.000186   -0.000002 Ang=  -1.12 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.926158    0.377130   -0.001918   -0.000767 Ang=  44.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 8.55D-02
 Max alpha theta=  2.270 degrees.
 Max  beta theta=  2.261 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Leave Link  401 at Tue Jun  8 02:35:40 2021, MaxMem=  4294967296 cpu:        33.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21035712.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2631.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.69D-15 for   1703    813.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.88D-15 for   2631.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.30D-11 for   2232   2047.
 E= -2900.40883635510    
 DIIS: error= 5.23D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40883635510     IErMin= 1 ErrMin= 5.23D-05
 ErrMax= 5.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-06 BMatP= 4.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   104.200 Goal=   None    Shift=    0.000
 Gap=   232.573 Goal=   None    Shift=    0.000
 RMSDP=2.38D-05 MaxDP=1.85D-03              OVMax= 1.09D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.37D-05    CP:  1.00D+00
 E= -2900.40883655419     Delta-E=       -0.000000199082 Rises=F Damp=F
 DIIS: error= 7.51D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40883655419     IErMin= 2 ErrMin= 7.51D-06
 ErrMax= 7.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 4.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.619D-01 0.938D+00
 Coeff:      0.619D-01 0.938D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.98D-06 MaxDP=7.07D-04 DE=-1.99D-07 OVMax= 6.34D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.95D-06    CP:  1.00D+00  1.10D+00
 E= -2900.40883655569     Delta-E=       -0.000000001508 Rises=F Damp=F
 DIIS: error= 8.30D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40883655569     IErMin= 2 ErrMin= 7.51D-06
 ErrMax= 8.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 2.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.399D-02 0.503D+00 0.501D+00
 Coeff:     -0.399D-02 0.503D+00 0.501D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.31D-06 MaxDP=3.30D-04 DE=-1.51D-09 OVMax= 3.78D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.70D-06    CP:  1.00D+00  1.10D+00  8.41D-01
 E= -2900.40883659154     Delta-E=       -0.000000035850 Rises=F Damp=F
 DIIS: error= 5.22D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40883659154     IErMin= 4 ErrMin= 5.22D-07
 ErrMax= 5.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 2.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-02 0.136D+00 0.154D+00 0.712D+00
 Coeff:     -0.221D-02 0.136D+00 0.154D+00 0.712D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.66D-07 MaxDP=9.02D-05 DE=-3.59D-08 OVMax= 4.64D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.10D-07    CP:  1.00D+00  1.10D+00  8.13D-01  8.44D-01
 E= -2900.40883659189     Delta-E=       -0.000000000341 Rises=F Damp=F
 DIIS: error= 3.34D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40883659189     IErMin= 5 ErrMin= 3.34D-07
 ErrMax= 3.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-10 BMatP= 1.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-03-0.199D-01-0.906D-02 0.344D+00 0.685D+00
 Coeff:     -0.335D-03-0.199D-01-0.906D-02 0.344D+00 0.685D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=8.94D-06 DE=-3.41D-10 OVMax= 2.17D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.00D-07    CP:  1.00D+00  1.10D+00  8.15D-01  8.56D-01  1.08D+00
 E= -2900.40883659196     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 8.45D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40883659196     IErMin= 6 ErrMin= 8.45D-08
 ErrMax= 8.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 3.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.569D-04-0.210D-01-0.176D-01 0.782D-01 0.275D+00 0.685D+00
 Coeff:      0.569D-04-0.210D-01-0.176D-01 0.782D-01 0.275D+00 0.685D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.00D-08 MaxDP=1.10D-05 DE=-7.28D-11 OVMax= 1.82D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.19D-08    CP:  1.00D+00  1.10D+00  8.22D-01  8.74D-01  1.14D+00
                    CP:  1.06D+00
 E= -2900.40883659175     Delta-E=        0.000000000206 Rises=F Damp=F
 DIIS: error= 7.90D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -2900.40883659196     IErMin= 7 ErrMin= 7.90D-08
 ErrMax= 7.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-12 BMatP= 3.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.465D-04-0.147D-02-0.185D-02-0.240D-01-0.345D-01 0.117D+00
 Coeff-Com:  0.945D+00
 Coeff:      0.465D-04-0.147D-02-0.185D-02-0.240D-01-0.345D-01 0.117D+00
 Coeff:      0.945D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.09D-08 MaxDP=8.10D-06 DE= 2.06D-10 OVMax= 2.33D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  1.00D+00  1.10D+00  8.23D-01  8.83D-01  1.18D+00
                    CP:  1.24D+00  1.77D+00
 E= -2900.40883659185     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 7.31D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 6 EnMin= -2900.40883659196     IErMin= 8 ErrMin= 7.31D-08
 ErrMax= 7.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-12 BMatP= 9.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.581D-04 0.137D-01 0.119D-01-0.324D-01-0.150D+00-0.467D+00
 Coeff-Com: -0.553D+00 0.218D+01
 Coeff:     -0.581D-04 0.137D-01 0.119D-01-0.324D-01-0.150D+00-0.467D+00
 Coeff:     -0.553D+00 0.218D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.13D-07 MaxDP=1.03D-05 DE=-9.73D-11 OVMax= 5.89D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.42D-08    CP:  1.00D+00  1.10D+00  8.20D-01  8.81D-01  1.29D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00
 E= -2900.40883659186     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 5.78D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 6 EnMin= -2900.40883659196     IErMin= 9 ErrMin= 5.78D-08
 ErrMax= 5.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 7.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.749D-04 0.736D-02 0.687D-02 0.123D-01-0.182D-01-0.305D+00
 Coeff-Com: -0.127D+01 0.808D+00 0.176D+01
 Coeff:     -0.749D-04 0.736D-02 0.687D-02 0.123D-01-0.182D-01-0.305D+00
 Coeff:     -0.127D+01 0.808D+00 0.176D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=1.56D-05 DE=-8.19D-12 OVMax= 9.43D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.00D+00  1.10D+00  8.22D-01  8.89D-01  1.36D+00
                    CP:  2.17D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40883659205     Delta-E=       -0.000000000190 Rises=F Damp=F
 DIIS: error= 3.30D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40883659205     IErMin=10 ErrMin= 3.30D-08
 ErrMax= 3.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 4.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.366D-05-0.579D-02-0.488D-02 0.302D-01 0.105D+00 0.154D+00
 Coeff-Com: -0.414D+00-0.109D+01 0.115D+01 0.107D+01
 Coeff:     -0.366D-05-0.579D-02-0.488D-02 0.302D-01 0.105D+00 0.154D+00
 Coeff:     -0.414D+00-0.109D+01 0.115D+01 0.107D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.26D-05 DE=-1.90D-10 OVMax= 7.60D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.96D-08    CP:  1.00D+00  1.10D+00  8.25D-01  9.05D-01  1.42D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2900.40883659200     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 1.28D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2900.40883659205     IErMin=11 ErrMin= 1.28D-08
 ErrMax= 1.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-13 BMatP= 2.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.935D-05-0.374D-02-0.328D-02 0.111D-01 0.511D-01 0.114D+00
 Coeff-Com:  0.100D-01-0.604D+00 0.236D+00 0.483D+00 0.706D+00
 Coeff:      0.935D-05-0.374D-02-0.328D-02 0.111D-01 0.511D-01 0.114D+00
 Coeff:      0.100D-01-0.604D+00 0.236D+00 0.483D+00 0.706D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.21D-08 MaxDP=2.01D-06 DE= 4.82D-11 OVMax= 1.30D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.85D-09    CP:  1.00D+00  1.10D+00  8.25D-01  9.06D-01  1.43D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.18D+00
 E= -2900.40883659191     Delta-E=        0.000000000093 Rises=F Damp=F
 DIIS: error= 8.82D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=10 EnMin= -2900.40883659205     IErMin=12 ErrMin= 8.82D-09
 ErrMax= 8.82D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-14 BMatP= 3.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.403D-05-0.158D-03-0.173D-03-0.213D-02-0.245D-02 0.883D-02
 Coeff-Com:  0.803D-01 0.475D-02-0.133D+00-0.548D-01 0.250D+00 0.849D+00
 Coeff:      0.403D-05-0.158D-03-0.173D-03-0.213D-02-0.245D-02 0.883D-02
 Coeff:      0.803D-01 0.475D-02-0.133D+00-0.548D-01 0.250D+00 0.849D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.11D-08 MaxDP=1.98D-06 DE= 9.28D-11 OVMax= 2.96D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.74D-09    CP:  1.00D+00  1.10D+00  8.25D-01  9.06D-01  1.43D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.27D+00  1.51D+00
 E= -2900.40883659201     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 7.73D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=10 EnMin= -2900.40883659205     IErMin=13 ErrMin= 7.73D-09
 ErrMax= 7.73D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-14 BMatP= 9.01D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-05 0.126D-02 0.109D-02-0.476D-02-0.188D-01-0.355D-01
 Coeff-Com:  0.323D-01 0.210D+00-0.141D+00-0.192D+00-0.953D-01 0.337D+00
 Coeff-Com:  0.906D+00
 Coeff:     -0.177D-05 0.126D-02 0.109D-02-0.476D-02-0.188D-01-0.355D-01
 Coeff:      0.323D-01 0.210D+00-0.141D+00-0.192D+00-0.953D-01 0.337D+00
 Coeff:      0.906D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.90D-09 MaxDP=7.09D-07 DE=-1.00D-10 OVMax= 1.45D-07

 Error on total polarization charges =  0.01488
 SCF Done:  E(UBHandHLYP) =  -2900.40883659     A.U. after   13 cycles
            NFock= 13  Conv=0.49D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890801461069D+03 PE=-1.074464922087D+04 EE= 3.014614326737D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Tue Jun  8 02:38:35 2021, MaxMem=  4294967296 cpu:      2748.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13606562D+03


 **** Warning!!: The largest beta MO coefficient is  0.13582391D+03

 Leave Link  801 at Tue Jun  8 02:38:35 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  8 02:38:39 2021, MaxMem=  4294967296 cpu:        55.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  8 02:38:39 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  8 02:45:55 2021, MaxMem=  4294967296 cpu:      6891.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.80D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.50D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.59D-01 7.08D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.02D-03 3.97D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.22D-05 5.61D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.77D-07 4.08D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.20D-09 2.51D-06.
     35 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.61D-11 2.01D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.22D-13 1.68D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 2.63D-15 3.18D-09.
      1 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 2.16D-15 4.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  8 03:18:29 2021, MaxMem=  4294967296 cpu:     30879.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Tue Jun  8 03:18:54 2021, MaxMem=  4294967296 cpu:       336.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  8 03:18:54 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  8 03:24:16 2021, MaxMem=  4294967296 cpu:      5130.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.29582531D-01 6.16456186D+00-1.22403793D+00
 Polarizability= 1.96080798D+02 6.10565214D-02 1.67962023D+02
                -2.16927851D+00 2.07186613D+00 1.63298143D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000010110   -0.000001735    0.000032690
      2        6           0.000012147   -0.000052613    0.000010415
      3        6          -0.000002296    0.000032092    0.000009863
      4        1           0.000004708    0.000021401   -0.000019457
      5        1          -0.000000078    0.000005579   -0.000040914
      6        1           0.000016998   -0.000017215   -0.000084119
      7        7           0.000005604    0.000052908   -0.000028018
      8        1          -0.000019749    0.000010961   -0.000041234
      9        1           0.000036988    0.000003863    0.000022930
     10        1          -0.000000420    0.000012208    0.000014415
     11        8          -0.000023990    0.000016396   -0.000027560
     12        1          -0.000004019    0.000023065    0.000043928
     13        8           0.000019993   -0.000061928    0.000028354
     14       29          -0.000067710    0.000058184   -0.000055670
     15       17           0.000011248    0.000015248   -0.000009201
     16        6          -0.000009640   -0.000012276    0.000014873
     17        6           0.000039522    0.000010112    0.000037284
     18        6          -0.000007188   -0.000003113   -0.000000615
     19        1          -0.000003652   -0.000015547    0.000017178
     20        1          -0.000011825   -0.000026157    0.000043902
     21        1           0.000007808   -0.000013758    0.000001355
     22        7          -0.000021895   -0.000013281   -0.000021446
     23        1          -0.000011752    0.000000105    0.000003537
     24        1          -0.000023288   -0.000003809    0.000032543
     25        1           0.000025803    0.000014643   -0.000023004
     26        8           0.000009974    0.000000138   -0.000010386
     27        1           0.000006267   -0.000021175    0.000037653
     28        8           0.000033156   -0.000045451    0.000024836
     29        8           0.000000134   -0.000009292   -0.000017950
     30        8           0.000005196   -0.000002853    0.000002585
     31        1           0.000000122   -0.000007487    0.000001260
     32        1          -0.000002151    0.000008171    0.000002160
     33        1          -0.000017755   -0.000002564    0.000015209
     34        1           0.000001850    0.000025180   -0.000017396
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000084119 RMS     0.000024986
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  8 03:24:16 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000135294 RMS     0.000028592
 Search for a local minimum.
 Step number  13 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28592D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  1 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00006   0.00039   0.00122   0.00204   0.00252
     Eigenvalues ---    0.00292   0.00322   0.00326   0.00348   0.00356
     Eigenvalues ---    0.00369   0.00416   0.00491   0.00594   0.00655
     Eigenvalues ---    0.00810   0.00921   0.01079   0.01118   0.01232
     Eigenvalues ---    0.01285   0.01402   0.01500   0.01665   0.01952
     Eigenvalues ---    0.02260   0.02529   0.02900   0.03033   0.03166
     Eigenvalues ---    0.03291   0.03412   0.03544   0.03892   0.04042
     Eigenvalues ---    0.04115   0.04584   0.04664   0.04752   0.04816
     Eigenvalues ---    0.04859   0.04904   0.04961   0.05342   0.05604
     Eigenvalues ---    0.05789   0.06037   0.06781   0.07505   0.07665
     Eigenvalues ---    0.08459   0.08654   0.11781   0.12430   0.12788
     Eigenvalues ---    0.13315   0.13765   0.15864   0.16046   0.16313
     Eigenvalues ---    0.17079   0.17131   0.17897   0.20225   0.21096
     Eigenvalues ---    0.23691   0.25131   0.27306   0.28767   0.29925
     Eigenvalues ---    0.31232   0.31646   0.33709   0.34012   0.36033
     Eigenvalues ---    0.36055   0.36122   0.36290   0.36317   0.36539
     Eigenvalues ---    0.36987   0.37120   0.42087   0.45697   0.45760
     Eigenvalues ---    0.47150   0.50590   0.51138   0.52229   0.55213
     Eigenvalues ---    0.56220   0.57189   0.57853   0.58113   0.78796
     Eigenvalues ---    0.82178
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12
 RFO step:  Lambda=-6.21874487D-07.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.95D-04 SmlDif=  1.00D-05
 RMS Error=  0.1722813215D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.94693    0.05307
 Iteration  1 RMS(Cart)=  0.00704793 RMS(Int)=  0.00002380
 Iteration  2 RMS(Cart)=  0.00003550 RMS(Int)=  0.00000713
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000713
 ITry= 1 IFail=0 DXMaxC= 3.12D-02 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86769  -0.00009   0.00001  -0.00029  -0.00027   2.86742
    R2        2.46408   0.00000   0.00007  -0.00004   0.00003   2.46411
    R3        2.30344   0.00002  -0.00001   0.00006   0.00005   2.30349
    R4        2.88126  -0.00007   0.00013  -0.00015  -0.00003   2.88123
    R5        2.77480   0.00002   0.00003  -0.00016  -0.00012   2.77468
    R6        2.05737   0.00002  -0.00001   0.00004   0.00003   2.05741
    R7        2.04883   0.00000   0.00000  -0.00003  -0.00003   2.04879
    R8        2.05201  -0.00001  -0.00001   0.00001   0.00000   2.05200
    R9        2.05131   0.00002  -0.00007   0.00014   0.00007   2.05137
   R10        1.91944   0.00001  -0.00001   0.00007   0.00006   1.91950
   R11        1.91141   0.00001  -0.00001   0.00004   0.00002   1.91144
   R12        3.84058   0.00001  -0.00017   0.00033   0.00016   3.84074
   R13        3.75734  -0.00001  -0.00003  -0.00174  -0.00177   3.75557
   R14        1.81310   0.00003   0.00000   0.00006   0.00007   1.81317
   R15        3.84339   0.00001   0.00023  -0.00050  -0.00028   3.84311
   R16        4.67222  -0.00002  -0.00005  -0.00086  -0.00091   4.67131
   R17        3.85361  -0.00003   0.00008  -0.00008   0.00000   3.85361
   R18        3.82226   0.00002  -0.00016   0.00127   0.00112   3.82338
   R19        2.84712   0.00002   0.00000   0.00005   0.00005   2.84717
   R20        2.45697   0.00001  -0.00001   0.00005   0.00004   2.45700
   R21        2.31059   0.00002   0.00001  -0.00003  -0.00002   2.31057
   R22        2.88639  -0.00005   0.00001  -0.00008  -0.00007   2.88632
   R23        2.77400  -0.00007  -0.00002  -0.00009  -0.00011   2.77389
   R24        2.05247  -0.00001   0.00000  -0.00003  -0.00003   2.05244
   R25        2.04956   0.00000   0.00000   0.00002   0.00002   2.04958
   R26        2.05269   0.00000   0.00000  -0.00008  -0.00008   2.05262
   R27        2.04791   0.00000   0.00000   0.00001   0.00001   2.04793
   R28        1.92572   0.00001   0.00000  -0.00003  -0.00003   1.92569
   R29        1.91642  -0.00001   0.00000   0.00000   0.00000   1.91642
   R30        3.65546   0.00000  -0.00013   0.00113   0.00100   3.65646
   R31        3.88736  -0.00001   0.00004  -0.00061  -0.00057   3.88679
   R32        1.82103  -0.00001   0.00000  -0.00001  -0.00001   1.82102
   R33        1.80774   0.00001   0.00000   0.00001   0.00001   1.80775
   R34        1.80761   0.00002   0.00000   0.00003   0.00003   1.80764
   R35        1.82375   0.00000   0.00000  -0.00003  -0.00003   1.82372
   R36        1.80491   0.00000   0.00000  -0.00001  -0.00001   1.80490
    A1        2.09169  -0.00014  -0.00008  -0.00046  -0.00056   2.09113
    A2        2.12278   0.00003   0.00014   0.00010   0.00028   2.12305
    A3        2.06814   0.00011  -0.00005   0.00035   0.00028   2.06842
    A4        1.98714  -0.00009  -0.00030  -0.00055  -0.00086   1.98628
    A5        1.88040   0.00002   0.00013   0.00014   0.00030   1.88070
    A6        1.83173   0.00001   0.00030  -0.00034  -0.00004   1.83169
    A7        1.96851   0.00007  -0.00054   0.00119   0.00064   1.96915
    A8        1.90678  -0.00002   0.00019  -0.00029  -0.00009   1.90669
    A9        1.88172   0.00000   0.00031  -0.00026   0.00005   1.88177
   A10        1.89823   0.00001  -0.00006   0.00037   0.00031   1.89855
   A11        1.94051  -0.00001  -0.00035   0.00029  -0.00005   1.94046
   A12        1.95963  -0.00009   0.00037  -0.00100  -0.00063   1.95900
   A13        1.89906   0.00002   0.00006   0.00029   0.00035   1.89941
   A14        1.86766   0.00004   0.00026   0.00012   0.00038   1.86804
   A15        1.89653   0.00003  -0.00028  -0.00004  -0.00032   1.89621
   A16        1.93061   0.00004   0.00005   0.00046   0.00051   1.93112
   A17        1.92353   0.00000  -0.00012   0.00040   0.00027   1.92380
   A18        1.95968  -0.00003   0.00040  -0.00101  -0.00058   1.95910
   A19        1.87050  -0.00002   0.00004  -0.00045  -0.00042   1.87008
   A20        1.94113   0.00000  -0.00002  -0.00023  -0.00027   1.94086
   A21        1.83401   0.00001  -0.00038   0.00088   0.00049   1.83450
   A22        2.79651   0.00001   0.00002   0.00190   0.00189   2.79840
   A23        1.98702  -0.00009   0.00023  -0.00073  -0.00049   1.98652
   A24        2.00548  -0.00003  -0.00004  -0.00051  -0.00052   2.00496
   A25        1.41220   0.00001  -0.00002   0.00022   0.00021   1.41242
   A26        1.70422   0.00002  -0.00027   0.00184   0.00157   1.70579
   A27        1.73533  -0.00001  -0.00007  -0.00031  -0.00038   1.73495
   A28        2.84206   0.00000   0.00047  -0.00114  -0.00067   2.84139
   A29        1.71506  -0.00001   0.00066  -0.00027   0.00039   1.71545
   A30        2.72302   0.00004  -0.00082   0.00167   0.00085   2.72387
   A31        1.59523   0.00000   0.00003   0.00044   0.00046   1.59569
   A32        1.83966  -0.00003   0.00018  -0.00149  -0.00130   1.83836
   A33        1.72157  -0.00002  -0.00018  -0.00038  -0.00056   1.72101
   A34        1.42096   0.00001   0.00002  -0.00044  -0.00042   1.42054
   A35        2.00626   0.00000   0.00000   0.00003   0.00003   2.00629
   A36        2.13678   0.00000   0.00000  -0.00007  -0.00007   2.13671
   A37        2.13993   0.00000   0.00000   0.00004   0.00004   2.13997
   A38        1.91496   0.00005  -0.00002   0.00031   0.00029   1.91524
   A39        1.87732   0.00001  -0.00001  -0.00027  -0.00028   1.87704
   A40        1.87715  -0.00002   0.00001   0.00012   0.00014   1.87728
   A41        1.95281  -0.00009  -0.00001  -0.00038  -0.00040   1.95241
   A42        1.90611   0.00003   0.00000   0.00009   0.00010   1.90621
   A43        1.93379   0.00003   0.00003   0.00015   0.00017   1.93396
   A44        1.90503  -0.00002   0.00000  -0.00015  -0.00015   1.90487
   A45        1.93586  -0.00006   0.00000  -0.00021  -0.00021   1.93564
   A46        1.92937   0.00002   0.00000   0.00021   0.00021   1.92959
   A47        1.89905   0.00002  -0.00001  -0.00006  -0.00007   1.89898
   A48        1.89273   0.00001   0.00000   0.00009   0.00009   1.89282
   A49        1.90106   0.00003   0.00000   0.00013   0.00013   1.90120
   A50        1.93895   0.00001  -0.00003  -0.00014  -0.00018   1.93877
   A51        1.86357  -0.00001  -0.00001   0.00009   0.00009   1.86366
   A52        1.93182   0.00001  -0.00004   0.00079   0.00075   1.93257
   A53        1.91847   0.00000   0.00009  -0.00073  -0.00064   1.91783
   A54        1.93843  -0.00003   0.00001  -0.00031  -0.00029   1.93814
   A55        1.86982   0.00002  -0.00002   0.00031   0.00029   1.87011
   A56        2.73330   0.00000  -0.00011   0.00012   0.00001   2.73330
   A57        1.93848  -0.00001   0.00001  -0.00009  -0.00007   1.93841
   A58        1.98891  -0.00004   0.00002  -0.00028  -0.00026   1.98865
   A59        1.33875  -0.00001  -0.00004  -0.00041  -0.00047   1.33828
   A60        2.04796  -0.00001   0.00028  -0.00486  -0.00458   2.04338
   A61        2.06898   0.00001  -0.00025   0.00562   0.00537   2.07435
   A62        2.05246  -0.00001   0.00017  -0.00415  -0.00398   2.04848
   A63        2.08012   0.00001  -0.00016   0.00359   0.00343   2.08355
   A64        1.84965   0.00000   0.00000   0.00002   0.00003   1.84967
   A65        1.61784  -0.00001   0.00015  -0.00152  -0.00137   1.61646
   A66        2.13377   0.00001   0.00016  -0.00078  -0.00062   2.13314
   A67        1.86133   0.00000  -0.00001   0.00001   0.00000   1.86133
   A68        2.99834   0.00003  -0.00072   0.00663   0.00591   3.00424
   A69        2.95970  -0.00009   0.00063  -0.00561  -0.00499   2.95471
    D1        0.79586  -0.00005   0.00484  -0.00287   0.00197   0.79783
    D2        2.99287   0.00000   0.00402  -0.00160   0.00242   2.99529
    D3       -1.28840   0.00001   0.00457  -0.00199   0.00258  -1.28582
    D4       -2.38304  -0.00007   0.00502  -0.00298   0.00205  -2.38099
    D5       -0.18602  -0.00002   0.00420  -0.00170   0.00250  -0.18353
    D6        1.81588  -0.00001   0.00475  -0.00210   0.00266   1.81855
    D7       -0.02830  -0.00002   0.00233  -0.00202   0.00032  -0.02798
    D8       -3.13375  -0.00001   0.00215  -0.00191   0.00024  -3.13351
    D9       -0.01567   0.00000  -0.00313  -0.00086  -0.00399  -0.01965
   D10        3.08911  -0.00002  -0.00295  -0.00098  -0.00393   3.08518
   D11        3.12225   0.00003   0.00097   0.00147   0.00245   3.12470
   D12        1.03155   0.00000   0.00114   0.00070   0.00185   1.03340
   D13       -1.09743   0.00004   0.00148   0.00125   0.00274  -1.09469
   D14        0.97255   0.00001   0.00146   0.00076   0.00221   0.97476
   D15       -1.11815  -0.00001   0.00163  -0.00001   0.00161  -1.11654
   D16        3.03605   0.00002   0.00197   0.00054   0.00251   3.03856
   D17       -1.11977  -0.00002   0.00129   0.00051   0.00180  -1.11797
   D18        3.07272  -0.00004   0.00146  -0.00026   0.00120   3.07392
   D19        0.94373  -0.00001   0.00181   0.00029   0.00210   0.94583
   D20        2.46776   0.00002  -0.00272   0.00249  -0.00024   2.46753
   D21       -1.75010   0.00003  -0.00272   0.00246  -0.00027  -1.75036
   D22        0.28799   0.00002  -0.00303   0.00318   0.00016   0.28814
   D23       -1.60743  -0.00002  -0.00339   0.00272  -0.00067  -1.60811
   D24        0.45789  -0.00002  -0.00339   0.00270  -0.00070   0.45719
   D25        2.49597  -0.00002  -0.00370   0.00342  -0.00028   2.49569
   D26        0.49926   0.00000  -0.00328   0.00293  -0.00035   0.49891
   D27        2.56459   0.00000  -0.00329   0.00291  -0.00039   2.56420
   D28       -1.68051   0.00000  -0.00359   0.00363   0.00004  -1.68047
   D29       -2.24037   0.00001   0.00030  -0.01839  -0.01810  -2.25847
   D30        1.94545   0.00000   0.00040  -0.01885  -0.01846   1.92698
   D31       -0.05010   0.00000   0.00084  -0.01952  -0.01867  -0.06877
   D32       -0.24526  -0.00002   0.00144  -0.00295  -0.00151  -0.24677
   D33       -1.94181   0.00000   0.00073  -0.00244  -0.00171  -1.94353
   D34        2.47219   0.00003   0.00062  -0.00124  -0.00063   2.47156
   D35        0.87657   0.00002   0.00066   0.00152   0.00218   0.87875
   D36       -2.41923  -0.00004   0.00109  -0.00263  -0.00155  -2.42078
   D37        2.16740  -0.00002   0.00038  -0.00211  -0.00175   2.16565
   D38        0.29822   0.00000   0.00027  -0.00092  -0.00067   0.29755
   D39       -1.29741  -0.00001   0.00031   0.00185   0.00215  -1.29526
   D40        1.84576  -0.00002   0.00127  -0.00247  -0.00120   1.84456
   D41        0.14921   0.00000   0.00056  -0.00196  -0.00140   0.14781
   D42       -1.71997   0.00002   0.00045  -0.00076  -0.00032  -1.72029
   D43        2.96759   0.00001   0.00049   0.00200   0.00250   2.97009
   D44       -0.13332   0.00000  -0.00110   0.02246   0.02136  -0.11196
   D45       -2.13063   0.00001  -0.00127   0.02720   0.02593  -2.10470
   D46        1.89509   0.00000  -0.00131   0.02638   0.02507   1.92016
   D47        0.14810   0.00001   0.00086   0.00219   0.00305   0.15115
   D48        1.83204   0.00004   0.00049   0.00413   0.00462   1.83666
   D49       -1.47130   0.00002   0.00103   0.00252   0.00356  -1.46774
   D50       -2.72434   0.00001   0.00034   0.00380   0.00414  -2.72020
   D51       -2.56071   0.00002  -0.00053   0.00432   0.00379  -2.55692
   D52        1.63075   0.00002  -0.00061   0.00523   0.00461   1.63536
   D53       -0.39865   0.00000  -0.00056   0.00440   0.00383  -0.39483
   D54       -1.01055   0.00002  -0.00083   0.00438   0.00355  -1.00699
   D55       -3.10228   0.00002  -0.00091   0.00529   0.00438  -3.09790
   D56        1.15151   0.00000  -0.00086   0.00446   0.00359   1.15510
   D57        1.96498   0.00000  -0.00026   0.00280   0.00253   1.96751
   D58       -0.12675   0.00000  -0.00035   0.00370   0.00336  -0.12340
   D59       -2.15615  -0.00002  -0.00030   0.00287   0.00257  -2.15358
   D60        0.27794   0.00002  -0.00006   0.00313   0.00307   0.28102
   D61       -1.81379   0.00002  -0.00014   0.00404   0.00389  -1.80989
   D62        2.44000   0.00000  -0.00009   0.00320   0.00311   2.44311
   D63        1.49997  -0.00002  -0.00001  -0.00510  -0.00512   1.49485
   D64        2.59699   0.00001  -0.00075  -0.00080  -0.00155   2.59544
   D65       -1.96567   0.00000  -0.00008  -0.00102  -0.00111  -1.96678
   D66       -0.14344  -0.00003   0.00013  -0.00254  -0.00242  -0.14585
   D67        1.24976   0.00006   0.00015   0.00174   0.00189   1.25166
   D68       -2.90543  -0.00002   0.00012   0.00129   0.00141  -2.90402
   D69       -0.82170   0.00001   0.00015   0.00139   0.00153  -0.82017
   D70       -1.86962   0.00005   0.00016   0.00162   0.00179  -1.86783
   D71        0.25838  -0.00002   0.00013   0.00117   0.00130   0.25968
   D72        2.34210   0.00001   0.00016   0.00127   0.00143   2.34353
   D73       -3.10992  -0.00002   0.00001  -0.00064  -0.00062  -3.11055
   D74        0.00942  -0.00002   0.00000  -0.00052  -0.00052   0.00889
   D75       -0.02919   0.00004  -0.00018   0.00144   0.00126  -0.02793
   D76        3.13631   0.00004  -0.00016   0.00131   0.00115   3.13746
   D77       -3.09664  -0.00002   0.00006   0.00116   0.00122  -3.09542
   D78        1.09438   0.00001   0.00007   0.00147   0.00153   1.09592
   D79       -1.01624   0.00000   0.00006   0.00131   0.00137  -1.01488
   D80        1.10431  -0.00001   0.00009   0.00154   0.00163   1.10593
   D81       -0.98786   0.00002   0.00010   0.00185   0.00194  -0.98592
   D82       -3.09849   0.00001   0.00009   0.00168   0.00177  -3.09671
   D83       -1.04315   0.00000   0.00006   0.00155   0.00161  -1.04154
   D84       -3.13531   0.00003   0.00007   0.00185   0.00192  -3.13339
   D85        1.03725   0.00001   0.00007   0.00169   0.00176   1.03900
   D86       -0.34409  -0.00001   0.00000  -0.00318  -0.00317  -0.34726
   D87        1.71466  -0.00002   0.00003  -0.00360  -0.00358   1.71108
   D88       -2.50238  -0.00001   0.00006  -0.00387  -0.00380  -2.50618
   D89        1.76020   0.00001  -0.00003  -0.00320  -0.00324   1.75696
   D90       -2.46424   0.00000  -0.00001  -0.00363  -0.00364  -2.46788
   D91       -0.39809   0.00001   0.00003  -0.00390  -0.00387  -0.40196
   D92       -2.39129   0.00000  -0.00002  -0.00325  -0.00327  -2.39456
   D93       -0.33255  -0.00001   0.00001  -0.00368  -0.00367  -0.33622
   D94        1.73360   0.00000   0.00004  -0.00395  -0.00390   1.72971
   D95        0.13092  -0.00001   0.00044  -0.00530  -0.00486   0.12607
   D96        2.03008  -0.00002   0.00058  -0.00666  -0.00607   2.02401
   D97       -1.90855   0.00001   0.00037  -0.00380  -0.00344  -1.91199
   D98       -0.00939   0.00000   0.00051  -0.00516  -0.00466  -0.01405
   D99        2.17265   0.00002   0.00018  -0.00175  -0.00157   2.17108
   D100      -2.21138   0.00001   0.00032  -0.00311  -0.00279  -2.21416
   D101       0.44644   0.00000   0.00034   0.00347   0.00382   0.45026
   D102       2.60880   0.00000   0.00028   0.00364   0.00392   2.61272
   D103      -1.57908   0.00000   0.00038   0.00277   0.00315  -1.57593
   D104      -0.17785   0.00001   0.00016  -0.00945  -0.00929  -0.18713
   D105       1.81428  -0.00001   0.00045  -0.01502  -0.01456   1.79972
   D106      -2.19358   0.00000   0.00046  -0.01570  -0.01523  -2.20881
         Item               Value     Threshold  Converged?
 Maximum Force            0.000135     0.000450     YES
 RMS     Force            0.000029     0.000300     YES
 Maximum Displacement     0.031193     0.001800     NO 
 RMS     Displacement     0.007069     0.001200     NO 
 Predicted change in Energy=-2.222041D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  8 03:24:24 2021, MaxMem=  4294967296 cpu:       119.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.587418   -0.278112   -1.161618
      2          6           0       -2.749331    0.781377   -0.087520
      3          6           0       -4.065065    0.686598    0.677015
      4          1           0       -4.087750    1.465739    1.430581
      5          1           0       -4.165807   -0.277428    1.166530
      6          1           0       -4.925960    0.840989    0.034039
      7          7           0       -1.574315    0.712377    0.790246
      8          1           0       -2.711619    1.729871   -0.620696
      9          1           0       -1.280474    1.643833    1.069190
     10          1           0       -1.798828    0.204759    1.635839
     11          8           0       -3.575062   -0.534429   -1.973495
     12          1           0       -4.365639   -0.020387   -1.796398
     13          8           0       -1.537334   -0.877761   -1.315212
     14         29           0       -0.041279   -0.319471   -0.055845
     15         17           0       -0.090621   -2.280941    1.447729
     16          6           0        2.409335   -0.335604   -1.317006
     17          6           0        2.601957    0.846536   -0.402972
     18          6           0        2.587941    2.137365   -1.219323
     19          1           0        2.773901    2.977637   -0.559247
     20          1           0        1.626228    2.279006   -1.703963
     21          1           0        3.363443    2.117482   -1.976053
     22          7           0        1.523032    0.817145    0.591875
     23          1           0        3.570863    0.736508    0.075297
     24          1           0        1.858681    0.391327    1.454687
     25          1           0        1.214060    1.755269    0.821889
     26          8           0        3.427018   -0.612619   -2.077322
     27          1           0        3.233856   -1.358211   -2.656450
     28          8           0        1.365068   -0.970380   -1.356622
     29          8           0       -0.112501    3.217865    1.397635
     30          8           0        2.283685   -0.769669    2.943094
     31          1           0       -0.053144    3.535750    2.297942
     32          1           0        1.647172   -1.437920    2.660867
     33          1           0        3.127363   -1.210698    3.020184
     34          1           0       -0.220646    3.995056    0.850561
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517373   0.000000
     3  C    2.548466   1.524681   0.000000
     4  H    3.465763   2.136433   1.084176   0.000000
     5  H    2.812754   2.167975   1.085873   1.764780   0.000000
     6  H    2.854955   2.180836   1.085539   1.744488   1.763867
     7  N    2.411891   1.468297   2.493456   2.700914   2.799488
     8  H    2.083271   1.088734   2.145761   2.484198   3.055829
     9  H    3.221565   2.058968   2.970530   2.836039   3.467833
    10  H    2.946320   2.050831   2.507458   2.621329   2.460762
    11  O    1.303949   2.443374   2.959090   3.981363   3.205430
    12  H    1.905633   2.485064   2.589970   3.563592   2.980762
    13  O    1.218953   2.393513   3.578494   4.419954   3.664467
    14  Cu   2.776196   2.923425   4.211902   4.665872   4.302058
    15  Cl   4.129650   4.336302   5.019611   5.478590   4.549756
    16  C    4.999498   5.419512   6.851195   7.280534   7.028785
    17  C    5.363766   5.360974   6.755823   6.964015   7.037703
    18  C    5.711584   5.621935   7.068473   7.213731   7.558878
    19  H    6.301309   5.962565   7.317695   7.302568   7.857055
    20  H    4.958608   4.899112   6.371470   6.567824   6.951457
    21  H    6.466445   6.535881   8.016791   8.218893   8.503001
    22  N    4.601101   4.326193   5.590271   5.710077   5.821616
    23  H    6.362691   6.322450   7.659763   7.811717   7.878764
    24  H    5.202019   4.874866   5.981867   6.042763   6.068338
    25  H    4.745542   4.181382   5.388154   5.344485   5.761389
    26  O    6.092934   6.637004   8.087376   8.549660   8.263529
    27  H    6.106420   6.853887   8.280549   8.847849   8.398707
    28  O    4.017388   4.648392   6.030556   6.590630   6.118583
    29  O    4.989674   3.885232   4.748617   4.344379   5.357217
    30  O    6.388891   6.076315   6.896554   6.919532   6.707789
    31  H    5.739045   4.532816   5.180790   4.616850   5.721400
    32  H    5.821366   5.639871   6.409283   6.544782   6.113143
    33  H    7.142541   6.939863   7.798794   7.857989   7.582701
    34  H    5.283033   4.195471   5.074995   4.657076   5.823938
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438301   0.000000
     8  H    2.474287   2.078343   0.000000
     9  H    3.873715   1.015757   2.216144   0.000000
    10  H    3.570646   1.011489   2.872473   1.631170   0.000000
    11  O    2.783324   3.632598   2.775365   4.389520   4.090072
    12  H    2.099150   3.875456   2.679825   4.527634   4.291790
    13  O    4.032043   2.638723   2.942965   3.479912   3.154193
    14  Cu   5.021440   2.032432   3.413147   2.579898   2.495113
    15  Cl   5.926675   3.404935   5.218681   4.118603   3.021930
    16  C    7.550911   4.626904   5.565537   4.819418   5.169131
    17  C    7.540594   4.345459   5.390898   4.228028   4.892395
    18  C    7.727239   4.836665   5.348807   4.521670   5.579485
    19  H    8.012810   5.085225   5.625978   4.568238   5.780753
    20  H    6.929626   4.349584   4.504657   4.067277   5.214190
    21  H    8.624623   5.831654   6.236475   5.573492   6.584323
    22  N    6.473118   3.105461   4.498408   2.961569   3.535482
    23  H    8.497566   5.194670   6.398497   5.034535   5.617084
    24  H    6.946352   3.511413   5.194859   3.401717   3.666742
    25  H    6.257512   2.977190   4.182422   2.509238   3.484836
    26  O    8.737452   5.915394   6.729924   6.095293   6.462595
    27  H    8.868925   6.267819   7.002087   6.578134   6.796655
    28  O    6.692685   4.010073   4.944929   4.440447   4.510655
    29  O    5.538801   2.963662   3.611537   1.987363   3.461105
    30  O    7.939509   4.659976   6.625810   4.694650   4.396059
    31  H    6.010934   3.543804   4.341329   2.568174   3.818546
    32  H    7.436379   4.301277   6.308932   4.538915   3.952720
    33  H    8.830769   5.547667   7.483091   5.602119   5.309169
    34  H    5.723183   3.551343   3.674317   2.588298   4.180152
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959487   0.000000
    13  O    2.168766   2.994318   0.000000
    14  Cu   4.026314   4.671088   2.033685   0.000000
    15  Cl   5.186174   5.823250   3.419903   2.471949   0.000000
    16  C    6.023579   6.799224   3.983733   2.756137   4.204506
    17  C    6.521439   7.158253   4.575928   2.909771   4.522851
    18  C    6.759427   7.303505   5.110584   3.781867   5.814575
    19  H    7.392160   7.841666   5.832866   4.364582   6.315543
    20  H    5.919584   6.418584   4.486026   3.499850   5.802917
    21  H    7.428020   8.021314   5.781506   4.606307   6.557359
    22  N    5.865018   6.409505   3.984411   2.039242   3.596456
    23  H    7.541689   8.189274   5.534714   3.765616   4.939133
    24  H    6.491149   7.034289   4.562439   2.529188   3.307694
    25  H    5.999381   6.414158   4.366946   2.578922   4.287757
    26  O    7.003286   7.820176   5.029503   4.025094   5.251958
    27  H    6.892489   7.764135   4.979358   4.309134   5.361703
    28  O    4.997546   5.825538   2.904175   2.023243   3.420670
    29  O    6.118296   6.227142   5.115060   3.824974   5.499078
    30  O    7.651999   8.199861   5.722328   3.821227   3.187065
    31  H    6.871348   6.928733   5.893792   4.516988   5.878618
    32  H    7.040265   7.617776   5.124848   3.388557   2.280858
    33  H    8.385502   8.986733   6.376982   4.505167   3.738108
    34  H    6.304254   6.349105   5.492594   4.412356   6.305684
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506657   0.000000
    18  C    2.481334   1.527373   0.000000
    19  H    3.418285   2.143730   1.084591   0.000000
    20  H    2.756661   2.167163   1.086199   1.765110   0.000000
    21  H    2.713355   2.160960   1.083715   1.759194   1.765797
    22  N    2.399623   1.467877   2.481421   2.749087   2.723703
    23  H    2.106438   1.086106   2.145829   2.461799   3.053961
    24  H    2.917864   2.051968   3.275790   3.403316   3.687064
    25  H    3.221072   2.062120   2.489999   2.415539   2.612300
    26  O    1.300191   2.369242   3.000437   3.952347   3.426913
    27  H    1.876079   3.215333   3.834265   4.838325   4.089137
    28  O    1.222703   2.395939   3.342506   4.267019   3.278316
    29  O    5.133817   4.029103   3.912587   3.495485   3.677574
    30  O    4.283999   3.729554   5.086171   5.152573   5.596589
    31  H    5.841149   4.645037   4.615405   4.057980   4.518289
    32  H    4.197554   3.939220   5.359439   5.579946   5.733037
    33  H    4.482473   4.028182   5.428989   5.520816   6.062095
    34  H    5.510877   4.410398   3.952669   3.462660   3.589062
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416467   0.000000
    23  H    2.481562   2.113520   0.000000
    24  H    4.124791   1.019032   2.225631   0.000000
    25  H    3.546763   1.014124   2.673911   1.635943   0.000000
    26  O    2.732718   3.576870   2.544524   3.992828   4.348506
    27  H    3.544033   4.267401   3.458882   4.674766   5.086470
    28  O    3.729891   2.648932   3.135186   3.162492   3.492546
    29  O    4.967374   3.014577   4.633885   3.446467   2.056802
    30  O    5.805129   2.936801   3.485636   1.934914   3.466832
    31  H    5.652573   3.575724   5.090121   3.775387   2.637166
    32  H    6.089950   3.062916   3.887659   2.201306   3.710240
    33  H    6.007902   3.547211   3.558182   2.574260   4.158147
    34  H    4.935658   3.634068   5.059122   4.204217   2.660047
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963643   0.000000
    28  O    2.213377   2.309185   0.000000
    29  O    6.267067   6.969518   5.225949   0.000000
    30  O    5.151354   5.710000   4.401329   4.902099   0.000000
    31  H    6.961567   7.700728   5.972635   0.956622   4.941014
    32  H    5.128295   5.549574   4.054429   5.135031   0.965070
    33  H    5.141211   5.679548   4.724390   5.722023   0.955113
    34  H    6.565715   7.272563   5.660539   0.956563   5.775203
                   31         32         33         34
    31  H    0.000000
    32  H    5.268793   0.000000
    33  H    5.758994   1.540033   0.000000
    34  H    1.527721   6.023552   6.558681   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.47D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.584746   -0.296330   -1.158408
      2          6           0       -2.748082    0.773924   -0.095254
      3          6           0       -4.064124    0.685852    0.669553
      4          1           0       -4.087836    1.472620    1.415120
      5          1           0       -4.164315   -0.273214    1.168826
      6          1           0       -4.924821    0.832959    0.024607
      7          7           0       -1.573454    0.714861    0.783755
      8          1           0       -2.710886    1.716962   -0.638059
      9          1           0       -1.280526    1.649359    1.053330
     10          1           0       -1.797974    0.215708    1.634370
     11          8           0       -3.571766   -0.561738   -1.968119
     12          1           0       -4.362859   -0.046576   -1.796669
     13          8           0       -1.534089   -0.896639   -1.305354
     14         29           0       -0.039135   -0.324285   -0.051002
     15         17           0       -0.087613   -2.270356    1.472478
     16          6           0        2.412130   -0.351239   -1.310711
     17          6           0        2.603310    0.840323   -0.408687
     18          6           0        2.588637    2.122746   -1.238171
     19          1           0        2.773567    2.969862   -0.586608
     20          1           0        1.627053    2.258634   -1.724710
     21          1           0        3.364539    2.095792   -1.994272
     22          7           0        1.523906    0.820183    0.585870
     23          1           0        3.572064    0.735987    0.071162
     24          1           0        1.859470    0.403467    1.453148
     25          1           0        1.214039    1.760346    0.806148
     26          8           0        3.430427   -0.635146   -2.067655
     27          1           0        3.238177   -1.386767   -2.639243
     28          8           0        1.368410   -0.987256   -1.344370
     29          8           0       -0.114025    3.227632    1.366284
     30          8           0        2.284681   -0.741931    2.953532
     31          1           0       -0.055387    3.554733    2.263330
     32          1           0        1.648866   -1.413556    2.677819
     33          1           0        3.128685   -1.181447    3.035537
     34          1           0       -0.222536    3.999112    0.811256
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4519046      0.2635372      0.2617894
 Leave Link  202 at Tue Jun  8 03:24:24 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.8459958561 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2654
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     169
 GePol: Fraction of low-weight points (<1% of avg)   =       6.37%
 GePol: Cavity surface area                          =    351.792 Ang**2
 GePol: Cavity volume                                =    360.695 Ang**3
 Leave Link  301 at Tue Jun  8 03:24:25 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.30D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.77D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  8 03:24:27 2021, MaxMem=  4294967296 cpu:        26.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  8 03:24:27 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989   -0.004581   -0.001048   -0.000784 Ang=  -0.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2900.97967326778    
 Leave Link  401 at Tue Jun  8 03:24:33 2021, MaxMem=  4294967296 cpu:        91.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21131148.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2647.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.14D-15 for   1306    508.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for   2636.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.15D-10 for   1295    522.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.78D-15 for    526.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.28D-15 for   2362    903.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for     81.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.57D-16 for   2647    164.
 E= -2900.40871403819    
 DIIS: error= 4.79D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40871403819     IErMin= 1 ErrMin= 4.79D-04
 ErrMax= 4.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-04 BMatP= 6.51D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.79D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=4.53D-04 MaxDP=8.63D-02              OVMax= 1.92D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.44D-04    CP:  9.97D-01
 E= -2900.40881580315     Delta-E=       -0.000101764959 Rises=F Damp=F
 DIIS: error= 4.00D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40881580315     IErMin= 2 ErrMin= 4.00D-05
 ErrMax= 4.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-06 BMatP= 6.51D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.528D-01 0.105D+01
 Coeff:     -0.528D-01 0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.40D-05 MaxDP=7.84D-03 DE=-1.02D-04 OVMax= 4.95D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.65D-05    CP:  9.96D-01  1.05D+00
 E= -2900.40881951720     Delta-E=       -0.000003714048 Rises=F Damp=F
 DIIS: error= 2.19D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40881951720     IErMin= 3 ErrMin= 2.19D-05
 ErrMax= 2.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 7.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-01 0.183D+00 0.834D+00
 Coeff:     -0.167D-01 0.183D+00 0.834D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=1.64D-03 DE=-3.71D-06 OVMax= 1.96D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  9.96D-01  1.03D+00  1.07D+00
 E= -2900.40881976632     Delta-E=       -0.000000249118 Rises=F Damp=F
 DIIS: error= 1.71D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40881976632     IErMin= 4 ErrMin= 1.71D-05
 ErrMax= 1.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-07 BMatP= 1.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-02-0.106D+00 0.436D+00 0.669D+00
 Coeff:      0.125D-02-0.106D+00 0.436D+00 0.669D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.02D-06 MaxDP=5.44D-04 DE=-2.49D-07 OVMax= 1.27D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.47D-06    CP:  9.96D-01  1.03D+00  1.16D+00  8.11D-01
 E= -2900.40881993254     Delta-E=       -0.000000166220 Rises=F Damp=F
 DIIS: error= 5.45D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40881993254     IErMin= 5 ErrMin= 5.45D-06
 ErrMax= 5.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 7.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.940D-03-0.410D-01 0.113D+00 0.215D+00 0.713D+00
 Coeff:      0.940D-03-0.410D-01 0.113D+00 0.215D+00 0.713D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.40D-06 MaxDP=1.65D-04 DE=-1.66D-07 OVMax= 1.01D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  9.96D-01  1.04D+00  1.17D+00  7.81D-01  1.06D+00
 E= -2900.40881995695     Delta-E=       -0.000000024414 Rises=F Damp=F
 DIIS: error= 4.85D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40881995695     IErMin= 6 ErrMin= 4.85D-06
 ErrMax= 4.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 3.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-04 0.162D-01-0.927D-01-0.124D+00 0.292D+00 0.908D+00
 Coeff:      0.201D-04 0.162D-01-0.927D-01-0.124D+00 0.292D+00 0.908D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=3.07D-04 DE=-2.44D-08 OVMax= 1.46D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.50D-07    CP:  9.96D-01  1.04D+00  1.18D+00  7.55D-01  1.32D+00
                    CP:  1.69D+00
 E= -2900.40881998526     Delta-E=       -0.000000028308 Rises=F Damp=F
 DIIS: error= 4.29D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40881998526     IErMin= 7 ErrMin= 4.29D-06
 ErrMax= 4.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.480D-03 0.214D-01-0.570D-01-0.108D+00-0.352D+00 0.687D-02
 Coeff-Com:  0.149D+01
 Coeff:     -0.480D-03 0.214D-01-0.570D-01-0.108D+00-0.352D+00 0.687D-02
 Coeff:      0.149D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.57D-06 MaxDP=3.83D-04 DE=-2.83D-08 OVMax= 2.36D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.94D-07    CP:  9.96D-01  1.04D+00  1.18D+00  6.97D-01  1.61D+00
                    CP:  3.00D+00  2.11D+00
 E= -2900.40882002207     Delta-E=       -0.000000036807 Rises=F Damp=F
 DIIS: error= 3.29D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40882002207     IErMin= 8 ErrMin= 3.29D-06
 ErrMax= 3.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 1.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-03-0.135D-01 0.921D-01 0.117D+00-0.419D+00-0.103D+01
 Coeff-Com:  0.280D+00 0.197D+01
 Coeff:     -0.136D-03-0.135D-01 0.921D-01 0.117D+00-0.419D+00-0.103D+01
 Coeff:      0.280D+00 0.197D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.22D-06 MaxDP=8.26D-04 DE=-3.68D-08 OVMax= 4.46D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.42D-06    CP:  9.96D-01  1.05D+00  1.19D+00  5.70D-01  2.08D+00
                    CP:  3.00D+00  3.00D+00  2.34D+00
 E= -2900.40882006665     Delta-E=       -0.000000044583 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40882006665     IErMin= 9 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 7.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-03-0.199D-01 0.844D-01 0.128D+00-0.500D-01-0.615D+00
 Coeff-Com: -0.715D+00 0.126D+01 0.932D+00
 Coeff:      0.179D-03-0.199D-01 0.844D-01 0.128D+00-0.500D-01-0.615D+00
 Coeff:     -0.715D+00 0.126D+01 0.932D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.64D-06 MaxDP=5.97D-04 DE=-4.46D-08 OVMax= 2.85D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  9.96D-01  1.05D+00  1.21D+00  4.57D-01  2.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.76D+00
 E= -2900.40882007809     Delta-E=       -0.000000011434 Rises=F Damp=F
 DIIS: error= 4.06D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40882007809     IErMin=10 ErrMin= 4.06D-07
 ErrMax= 4.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 3.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-03-0.818D-02 0.259D-01 0.447D-01 0.693D-01-0.102D+00
 Coeff-Com: -0.467D+00 0.232D+00 0.530D+00 0.675D+00
 Coeff:      0.136D-03-0.818D-02 0.259D-01 0.447D-01 0.693D-01-0.102D+00
 Coeff:     -0.467D+00 0.232D+00 0.530D+00 0.675D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.89D-04 DE=-1.14D-08 OVMax= 7.65D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.27D-07    CP:  9.96D-01  1.05D+00  1.21D+00  4.34D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.95D+00  1.05D+00
 E= -2900.40882007902     Delta-E=       -0.000000000936 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40882007902     IErMin=11 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-11 BMatP= 7.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-05 0.150D-02-0.895D-02-0.120D-01 0.316D-01 0.897D-01
 Coeff-Com: -0.147D-02-0.171D+00-0.278D-01 0.184D+00 0.914D+00
 Coeff:      0.438D-05 0.150D-02-0.895D-02-0.120D-01 0.316D-01 0.897D-01
 Coeff:     -0.147D-02-0.171D+00-0.278D-01 0.184D+00 0.914D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.50D-07 MaxDP=3.96D-05 DE=-9.36D-10 OVMax= 1.54D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.49D-08    CP:  9.96D-01  1.05D+00  1.21D+00  4.31D-01  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.98D+00  1.13D+00
                    CP:  1.18D+00
 E= -2900.40882007895     Delta-E=        0.000000000070 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2900.40882007902     IErMin=12 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 6.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.988D-05 0.117D-02-0.502D-02-0.750D-02 0.437D-02 0.381D-01
 Coeff-Com:  0.370D-01-0.721D-01-0.588D-01 0.116D-01 0.294D+00 0.757D+00
 Coeff:     -0.988D-05 0.117D-02-0.502D-02-0.750D-02 0.437D-02 0.381D-01
 Coeff:      0.370D-01-0.721D-01-0.588D-01 0.116D-01 0.294D+00 0.757D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.51D-08 MaxDP=4.46D-06 DE= 7.00D-11 OVMax= 2.67D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.67D-08    CP:  9.96D-01  1.05D+00  1.21D+00  4.31D-01  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.13D+00
                    CP:  1.18D+00  1.26D+00
 E= -2900.40882007903     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40882007903     IErMin=13 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-05-0.410D-03 0.269D-02 0.358D-02-0.111D-01-0.282D-01
 Coeff-Com:  0.349D-02 0.563D-01 0.731D-03-0.626D-01-0.304D+00 0.490D-01
 Coeff-Com:  0.129D+01
 Coeff:     -0.291D-05-0.410D-03 0.269D-02 0.358D-02-0.111D-01-0.282D-01
 Coeff:      0.349D-02 0.563D-01 0.731D-03-0.626D-01-0.304D+00 0.490D-01
 Coeff:      0.129D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.14D-08 MaxDP=6.39D-06 DE=-7.91D-11 OVMax= 4.56D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.42D-08    CP:  9.96D-01  1.05D+00  1.21D+00  4.32D-01  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.00D+00  1.14D+00
                    CP:  1.19D+00  1.76D+00  2.34D+00
 E= -2900.40882007899     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2900.40882007903     IErMin=14 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-12 BMatP= 1.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.789D-05-0.107D-02 0.468D-02 0.695D-02-0.544D-02-0.374D-01
 Coeff-Com: -0.305D-01 0.697D-01 0.525D-01-0.245D-01-0.288D+00-0.680D+00
 Coeff-Com:  0.284D+00 0.165D+01
 Coeff:      0.789D-05-0.107D-02 0.468D-02 0.695D-02-0.544D-02-0.374D-01
 Coeff:     -0.305D-01 0.697D-01 0.525D-01-0.245D-01-0.288D+00-0.680D+00
 Coeff:      0.284D+00 0.165D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=1.17D-05 DE= 4.00D-11 OVMax= 7.83D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.57D-08    CP:  9.96D-01  1.05D+00  1.21D+00  4.34D-01  2.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.00D+00  1.13D+00
                    CP:  1.25D+00  2.57D+00  3.00D+00  2.71D+00
 E= -2900.40882007922     Delta-E=       -0.000000000225 Rises=F Damp=F
 DIIS: error= 7.32D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40882007922     IErMin=15 ErrMin= 7.32D-08
 ErrMax= 7.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-12 BMatP= 8.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.689D-05-0.194D-03 0.350D-04 0.463D-03 0.761D-02 0.607D-02
 Coeff-Com: -0.198D-01-0.155D-01 0.291D-01 0.426D-01 0.131D+00-0.450D+00
 Coeff-Com: -0.101D+01 0.875D+00 0.140D+01
 Coeff:      0.689D-05-0.194D-03 0.350D-04 0.463D-03 0.761D-02 0.607D-02
 Coeff:     -0.198D-01-0.155D-01 0.291D-01 0.426D-01 0.131D+00-0.450D+00
 Coeff:     -0.101D+01 0.875D+00 0.140D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=1.49D-05 DE=-2.25D-10 OVMax= 9.88D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.68D-08    CP:  9.96D-01  1.05D+00  1.21D+00  4.37D-01  2.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.01D+00  1.12D+00
                    CP:  1.30D+00  3.00D+00  3.00D+00  3.00D+00  2.64D+00
 E= -2900.40882007913     Delta-E=        0.000000000083 Rises=F Damp=F
 DIIS: error= 3.61D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2900.40882007922     IErMin=16 ErrMin= 3.61D-08
 ErrMax= 3.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 5.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-05 0.669D-03-0.333D-02-0.472D-02 0.807D-02 0.302D-01
 Coeff-Com:  0.110D-01-0.583D-01-0.219D-01 0.393D-01 0.276D+00 0.241D+00
 Coeff-Com: -0.709D+00-0.742D+00 0.750D+00 0.118D+01
 Coeff:     -0.211D-05 0.669D-03-0.333D-02-0.472D-02 0.807D-02 0.302D-01
 Coeff:      0.110D-01-0.583D-01-0.219D-01 0.393D-01 0.276D+00 0.241D+00
 Coeff:     -0.709D+00-0.742D+00 0.750D+00 0.118D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.14D-05 DE= 8.28D-11 OVMax= 8.09D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.00D-08    CP:  9.96D-01  1.05D+00  1.21D+00  4.39D-01  2.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.01D+00  1.11D+00
                    CP:  1.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00
 E= -2900.40882007922     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 1.52D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2900.40882007922     IErMin=17 ErrMin= 1.52D-08
 ErrMax= 1.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-13 BMatP= 2.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-05 0.232D-03-0.999D-03-0.149D-02 0.109D-02 0.772D-02
 Coeff-Com:  0.694D-02-0.149D-01-0.106D-01 0.220D-02 0.616D-01 0.148D+00
 Coeff-Com: -0.284D-01-0.374D+00-0.302D-01 0.350D+00 0.883D+00
 Coeff:     -0.181D-05 0.232D-03-0.999D-03-0.149D-02 0.109D-02 0.772D-02
 Coeff:      0.694D-02-0.149D-01-0.106D-01 0.220D-02 0.616D-01 0.148D+00
 Coeff:     -0.284D-01-0.374D+00-0.302D-01 0.350D+00 0.883D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.77D-08 MaxDP=2.24D-06 DE=-8.28D-11 OVMax= 1.63D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.93D-09    CP:  9.96D-01  1.05D+00  1.21D+00  4.40D-01  2.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00  1.11D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00  1.25D+00
 E= -2900.40882007924     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40882007924     IErMin=18 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 3.33D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.310D-06-0.155D-03 0.788D-03 0.111D-02-0.212D-02-0.748D-02
 Coeff-Com: -0.183D-02 0.140D-01 0.533D-02-0.126D-01-0.675D-01-0.495D-01
 Coeff-Com:  0.200D+00 0.157D+00-0.219D+00-0.283D+00 0.120D+00 0.114D+01
 Coeff:      0.310D-06-0.155D-03 0.788D-03 0.111D-02-0.212D-02-0.748D-02
 Coeff:     -0.183D-02 0.140D-01 0.533D-02-0.126D-01-0.675D-01-0.495D-01
 Coeff:      0.200D+00 0.157D+00-0.219D+00-0.283D+00 0.120D+00 0.114D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=1.52D-06 DE=-2.46D-11 OVMax= 5.40D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.68D-09    CP:  9.96D-01  1.05D+00  1.21D+00  4.40D-01  2.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00  1.11D+00
                    CP:  1.36D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00  1.33D+00  1.40D+00
 E= -2900.40882007924     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 8.71D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2900.40882007924     IErMin=19 ErrMin= 8.71D-09
 ErrMax= 8.71D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-14 BMatP= 1.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.483D-06-0.805D-04 0.365D-03 0.537D-03-0.588D-03-0.301D-02
 Coeff-Com: -0.207D-02 0.589D-02 0.334D-02-0.249D-02-0.258D-01-0.435D-01
 Coeff-Com:  0.401D-01 0.114D+00-0.282D-01-0.130D+00-0.191D+00 0.189D+00
 Coeff-Com:  0.107D+01
 Coeff:      0.483D-06-0.805D-04 0.365D-03 0.537D-03-0.588D-03-0.301D-02
 Coeff:     -0.207D-02 0.589D-02 0.334D-02-0.249D-02-0.258D-01-0.435D-01
 Coeff:      0.401D-01 0.114D+00-0.282D-01-0.130D+00-0.191D+00 0.189D+00
 Coeff:      0.107D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.00D-09 MaxDP=6.23D-07 DE=-1.82D-12 OVMax= 2.46D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2900.40882008     A.U. after   19 cycles
            NFock= 19  Conv=0.50D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890801765032D+03 PE=-1.074468699953D+04 EE= 3.014630418561D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Tue Jun  8 03:29:08 2021, MaxMem=  4294967296 cpu:      4247.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13419722D+03


 **** Warning!!: The largest beta MO coefficient is  0.13411484D+03

 Leave Link  801 at Tue Jun  8 03:29:08 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  8 03:29:10 2021, MaxMem=  4294967296 cpu:        34.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  8 03:29:11 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  8 03:36:30 2021, MaxMem=  4294967296 cpu:      6929.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.81D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.48D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 7.09D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.02D-03 3.96D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.21D-05 5.57D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.77D-07 4.09D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.20D-09 2.50D-06.
     34 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.60D-11 2.01D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.21D-13 1.68D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 2.68D-15 3.30D-09.
      1 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 3.88D-16 1.70D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   750 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  8 04:08:47 2021, MaxMem=  4294967296 cpu:     30790.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Tue Jun  8 04:09:07 2021, MaxMem=  4294967296 cpu:       297.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  8 04:09:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  8 04:14:32 2021, MaxMem=  4294967296 cpu:      5137.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.45352242D-01 6.17658911D+00-1.17718009D+00
 Polarizability= 1.96050063D+02 6.26939921D-02 1.67955154D+02
                -2.18719344D+00 2.05560391D+00 1.63319731D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000016319   -0.000036922   -0.000028909
      2        6          -0.000009210    0.000051244   -0.000023910
      3        6           0.000001720    0.000033608   -0.000023591
      4        1          -0.000003556    0.000011191   -0.000011885
      5        1           0.000020264    0.000019294   -0.000011131
      6        1           0.000011108    0.000055518   -0.000018781
      7        7           0.000014141    0.000035427   -0.000040396
      8        1          -0.000031866    0.000024614   -0.000007414
      9        1          -0.000006731    0.000009957   -0.000017983
     10        1          -0.000019122   -0.000012671   -0.000014059
     11        8          -0.000010048   -0.000018949    0.000002928
     12        1           0.000018827   -0.000087242    0.000045275
     13        8           0.000007902   -0.000026183    0.000008261
     14       29          -0.000005614    0.000068539    0.000044241
     15       17          -0.000013656   -0.000016264    0.000002582
     16        6           0.000016713    0.000017047    0.000009221
     17        6           0.000020266   -0.000023729    0.000004410
     18        6           0.000005606   -0.000009928   -0.000001263
     19        1           0.000004740   -0.000021817    0.000002978
     20        1           0.000014966   -0.000041806   -0.000005552
     21        1           0.000012334   -0.000012737    0.000006596
     22        7          -0.000032998    0.000018848   -0.000033996
     23        1          -0.000006290   -0.000016588    0.000011805
     24        1           0.000009505   -0.000000914    0.000001679
     25        1           0.000003062    0.000002087    0.000011734
     26        8           0.000008792   -0.000004905    0.000013317
     27        1           0.000001119   -0.000019519    0.000017039
     28        8          -0.000011337   -0.000023611    0.000029530
     29        8           0.000002123    0.000010094   -0.000002049
     30        8          -0.000018339    0.000003679    0.000018072
     31        1          -0.000005586    0.000000307   -0.000015953
     32        1          -0.000011681    0.000003659    0.000011382
     33        1          -0.000014227    0.000001668    0.000011457
     34        1           0.000010755    0.000007006    0.000004366
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000087242 RMS     0.000021897
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  8 04:14:32 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000095005 RMS     0.000024890
 Search for a local minimum.
 Step number  14 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24890D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.65D-05 DEPred=-2.22D-06 R=-7.43D+00
 Trust test=-7.43D+00 RLast= 6.45D-02 DXMaxT set to 7.07D-02
 ITU= -1  0  0  1  1 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00010   0.00039   0.00117   0.00205   0.00239
     Eigenvalues ---    0.00289   0.00325   0.00338   0.00347   0.00352
     Eigenvalues ---    0.00396   0.00417   0.00531   0.00588   0.00651
     Eigenvalues ---    0.00832   0.00935   0.01088   0.01112   0.01225
     Eigenvalues ---    0.01296   0.01429   0.01510   0.01706   0.01936
     Eigenvalues ---    0.02266   0.02536   0.02906   0.03031   0.03203
     Eigenvalues ---    0.03317   0.03424   0.03581   0.03907   0.04057
     Eigenvalues ---    0.04112   0.04582   0.04649   0.04770   0.04812
     Eigenvalues ---    0.04857   0.04903   0.04960   0.05342   0.05601
     Eigenvalues ---    0.05802   0.06036   0.06788   0.07507   0.07655
     Eigenvalues ---    0.08444   0.08634   0.11811   0.12410   0.12779
     Eigenvalues ---    0.13315   0.13797   0.15806   0.16039   0.16319
     Eigenvalues ---    0.17076   0.17164   0.17912   0.20213   0.21101
     Eigenvalues ---    0.23705   0.25128   0.27306   0.28737   0.30000
     Eigenvalues ---    0.31209   0.31758   0.33718   0.34086   0.36044
     Eigenvalues ---    0.36055   0.36105   0.36291   0.36317   0.36527
     Eigenvalues ---    0.36985   0.37111   0.42085   0.45704   0.45770
     Eigenvalues ---    0.47154   0.50598   0.51142   0.52237   0.55196
     Eigenvalues ---    0.56232   0.57193   0.57876   0.58110   0.78757
     Eigenvalues ---    0.82157
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12
 RFO step:  Lambda=-6.90393740D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  2.95D-04 SmlDif=  1.00D-05
 RMS Error=  0.1979699647D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.24164    0.71223    0.04613
 Iteration  1 RMS(Cart)=  0.00124534 RMS(Int)=  0.00000694
 Iteration  2 RMS(Cart)=  0.00000212 RMS(Int)=  0.00000669
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000669
 ITry= 1 IFail=0 DXMaxC= 7.75D-03 DCOld= 1.00D+10 DXMaxT= 7.07D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86742   0.00007   0.00022  -0.00019   0.00003   2.86745
    R2        2.46411  -0.00002   0.00004  -0.00004  -0.00001   2.46410
    R3        2.30349  -0.00002  -0.00005   0.00005   0.00000   2.30349
    R4        2.88123  -0.00004   0.00013  -0.00014  -0.00002   2.88122
    R5        2.77468   0.00001   0.00012  -0.00013  -0.00001   2.77467
    R6        2.05741   0.00002  -0.00003   0.00004   0.00001   2.05742
    R7        2.04879   0.00000   0.00003  -0.00003   0.00000   2.04879
    R8        2.05200  -0.00001  -0.00001   0.00000   0.00000   2.05200
    R9        2.05137   0.00000  -0.00011   0.00011  -0.00001   2.05137
   R10        1.91950   0.00000  -0.00005   0.00005   0.00000   1.91951
   R11        1.91144   0.00001  -0.00003   0.00004   0.00001   1.91145
   R12        3.84074   0.00001  -0.00026   0.00025   0.00000   3.84074
   R13        3.75557   0.00000   0.00132  -0.00108   0.00023   3.75580
   R14        1.81317  -0.00005  -0.00005   0.00005   0.00000   1.81317
   R15        3.84311  -0.00002   0.00041  -0.00058  -0.00018   3.84293
   R16        4.67131   0.00001   0.00065  -0.00034   0.00030   4.67161
   R17        3.85361  -0.00004   0.00007  -0.00027  -0.00020   3.85341
   R18        3.82338   0.00001  -0.00098   0.00116   0.00018   3.82355
   R19        2.84717  -0.00002  -0.00004   0.00002  -0.00002   2.84715
   R20        2.45700   0.00000  -0.00004   0.00004   0.00000   2.45701
   R21        2.31057   0.00003   0.00002  -0.00003   0.00000   2.31057
   R22        2.88632  -0.00003   0.00006  -0.00007  -0.00001   2.88631
   R23        2.77389   0.00000   0.00007  -0.00007   0.00000   2.77389
   R24        2.05244   0.00000   0.00002  -0.00002   0.00000   2.05244
   R25        2.04958  -0.00001  -0.00001   0.00001  -0.00001   2.04958
   R26        2.05262  -0.00001   0.00006  -0.00006   0.00000   2.05262
   R27        2.04793   0.00000  -0.00001   0.00001   0.00000   2.04793
   R28        1.92569   0.00000   0.00002  -0.00001   0.00002   1.92571
   R29        1.91642   0.00000   0.00000   0.00001   0.00000   1.91642
   R30        3.65646   0.00000  -0.00087   0.00059  -0.00028   3.65617
   R31        3.88679   0.00000   0.00046  -0.00082  -0.00037   3.88643
   R32        1.82102   0.00000   0.00001   0.00000   0.00000   1.82102
   R33        1.80775   0.00000  -0.00001   0.00001   0.00000   1.80775
   R34        1.80764  -0.00001  -0.00003   0.00001  -0.00001   1.80763
   R35        1.82372   0.00001   0.00002  -0.00001   0.00001   1.82373
   R36        1.80490   0.00000   0.00000   0.00000   0.00000   1.80491
    A1        2.09113   0.00004   0.00035  -0.00031   0.00002   2.09115
    A2        2.12305   0.00000  -0.00009   0.00004  -0.00002   2.12303
    A3        2.06842  -0.00004  -0.00026   0.00027   0.00000   2.06842
    A4        1.98628   0.00004   0.00040  -0.00036   0.00002   1.98630
    A5        1.88070  -0.00004  -0.00012   0.00004  -0.00005   1.88065
    A6        1.83169   0.00003   0.00029  -0.00027   0.00002   1.83171
    A7        1.96915  -0.00003  -0.00096   0.00087  -0.00009   1.96906
    A8        1.90669  -0.00005   0.00024  -0.00021   0.00003   1.90672
    A9        1.88177   0.00005   0.00023  -0.00014   0.00008   1.88185
   A10        1.89855   0.00001  -0.00029   0.00030   0.00001   1.89856
   A11        1.94046  -0.00002  -0.00026   0.00017  -0.00009   1.94036
   A12        1.95900  -0.00002   0.00080  -0.00074   0.00006   1.95906
   A13        1.89941   0.00000  -0.00021   0.00022   0.00001   1.89943
   A14        1.86804  -0.00001  -0.00006   0.00011   0.00004   1.86808
   A15        1.89621   0.00003   0.00000  -0.00004  -0.00004   1.89618
   A16        1.93112   0.00004  -0.00035   0.00051   0.00013   1.93125
   A17        1.92380  -0.00004  -0.00031   0.00021  -0.00011   1.92369
   A18        1.95910   0.00002   0.00079  -0.00080   0.00001   1.95910
   A19        1.87008  -0.00001   0.00035  -0.00046  -0.00010   1.86998
   A20        1.94086  -0.00002   0.00019   0.00001   0.00021   1.94107
   A21        1.83450   0.00001  -0.00070   0.00055  -0.00017   1.83433
   A22        2.79840   0.00002  -0.00142   0.00104  -0.00035   2.79805
   A23        1.98652  -0.00002   0.00058  -0.00057   0.00001   1.98653
   A24        2.00496   0.00002   0.00036  -0.00034   0.00005   2.00501
   A25        1.41242  -0.00001  -0.00018   0.00019   0.00001   1.41243
   A26        1.70579   0.00002  -0.00142   0.00167   0.00025   1.70603
   A27        1.73495   0.00001   0.00023  -0.00011   0.00012   1.73507
   A28        2.84139  -0.00001   0.00091  -0.00112  -0.00021   2.84117
   A29        1.71545  -0.00005   0.00028  -0.00097  -0.00069   1.71476
   A30        2.72387   0.00006  -0.00135   0.00212   0.00077   2.72464
   A31        1.59569   0.00002  -0.00032   0.00038   0.00004   1.59573
   A32        1.83836  -0.00001   0.00114  -0.00124  -0.00011   1.83825
   A33        1.72101  -0.00001   0.00027  -0.00033  -0.00006   1.72095
   A34        1.42054   0.00000   0.00034  -0.00037  -0.00003   1.42051
   A35        2.00629  -0.00001  -0.00002   0.00002   0.00000   2.00629
   A36        2.13671  -0.00001   0.00005  -0.00008  -0.00002   2.13668
   A37        2.13997   0.00002  -0.00003   0.00005   0.00002   2.13999
   A38        1.91524   0.00000  -0.00023   0.00017  -0.00006   1.91518
   A39        1.87704   0.00000   0.00020  -0.00023  -0.00003   1.87702
   A40        1.87728   0.00000  -0.00009   0.00013   0.00004   1.87732
   A41        1.95241  -0.00001   0.00029  -0.00029   0.00000   1.95241
   A42        1.90621   0.00001  -0.00007   0.00011   0.00004   1.90625
   A43        1.93396   0.00000  -0.00011   0.00012   0.00001   1.93397
   A44        1.90487  -0.00001   0.00012  -0.00011   0.00001   1.90488
   A45        1.93564  -0.00003   0.00016  -0.00017  -0.00001   1.93563
   A46        1.92959   0.00001  -0.00016   0.00014  -0.00001   1.92957
   A47        1.89898   0.00002   0.00005  -0.00002   0.00003   1.89901
   A48        1.89282   0.00000  -0.00007   0.00007   0.00000   1.89282
   A49        1.90120   0.00001  -0.00010   0.00009  -0.00001   1.90119
   A50        1.93877   0.00002   0.00010  -0.00007   0.00003   1.93881
   A51        1.86366  -0.00003  -0.00007   0.00001  -0.00007   1.86359
   A52        1.93257   0.00001  -0.00060   0.00071   0.00012   1.93268
   A53        1.91783   0.00000   0.00056  -0.00057  -0.00001   1.91782
   A54        1.93814  -0.00001   0.00023  -0.00014   0.00008   1.93822
   A55        1.87011   0.00002  -0.00024   0.00007  -0.00017   1.86994
   A56        2.73330  -0.00001  -0.00010  -0.00007  -0.00016   2.73314
   A57        1.93841   0.00000   0.00007  -0.00007   0.00000   1.93840
   A58        1.98865   0.00000   0.00022  -0.00026  -0.00005   1.98861
   A59        1.33828  -0.00001   0.00032  -0.00007   0.00027   1.33855
   A60        2.04338  -0.00001   0.00372  -0.00374  -0.00001   2.04337
   A61        2.07435   0.00002  -0.00429   0.00508   0.00078   2.07513
   A62        2.04848   0.00000   0.00317  -0.00309   0.00008   2.04856
   A63        2.08355   0.00001  -0.00274   0.00176  -0.00097   2.08258
   A64        1.84967   0.00000  -0.00002  -0.00004  -0.00006   1.84961
   A65        1.61646   0.00000   0.00117  -0.00123  -0.00006   1.61641
   A66        2.13314  -0.00001   0.00061  -0.00104  -0.00043   2.13271
   A67        1.86133   0.00000  -0.00001  -0.00002  -0.00001   1.86132
   A68        3.00424  -0.00004  -0.00511   0.00464  -0.00046   3.00378
   A69        2.95471  -0.00007   0.00433  -0.00343   0.00090   2.95561
    D1        0.79783  -0.00005   0.00272  -0.00278  -0.00006   0.79777
    D2        2.99529  -0.00009   0.00166  -0.00187  -0.00021   2.99508
    D3       -1.28582  -0.00004   0.00201  -0.00214  -0.00013  -1.28595
    D4       -2.38099  -0.00001   0.00281  -0.00293  -0.00011  -2.38110
    D5       -0.18353  -0.00005   0.00176  -0.00202  -0.00026  -0.18379
    D6        1.81855   0.00001   0.00211  -0.00229  -0.00018   1.81837
    D7       -0.02798  -0.00005   0.00179  -0.00170   0.00009  -0.02790
    D8       -3.13351  -0.00010   0.00169  -0.00155   0.00013  -3.13338
    D9       -0.01965   0.00005   0.00030   0.00000   0.00031  -0.01935
   D10        3.08518   0.00009   0.00042  -0.00016   0.00026   3.08544
   D11        3.12470  -0.00003  -0.00102   0.00119   0.00018   3.12488
   D12        1.03340  -0.00003  -0.00041   0.00062   0.00021   1.03361
   D13       -1.09469  -0.00004  -0.00079   0.00107   0.00028  -1.09440
   D14        0.97476   0.00002  -0.00041   0.00073   0.00031   0.97507
   D15       -1.11654   0.00002   0.00019   0.00015   0.00034  -1.11620
   D16        3.03856   0.00000  -0.00019   0.00061   0.00041   3.03897
   D17       -1.11797   0.00000  -0.00025   0.00049   0.00024  -1.11772
   D18        3.07392   0.00000   0.00036  -0.00009   0.00027   3.07419
   D19        0.94583  -0.00001  -0.00002   0.00037   0.00034   0.94618
   D20        2.46753   0.00005  -0.00219   0.00263   0.00045   2.46798
   D21       -1.75036   0.00003  -0.00217   0.00251   0.00034  -1.75002
   D22        0.28814   0.00003  -0.00276   0.00282   0.00007   0.28821
   D23       -1.60811   0.00005  -0.00244   0.00280   0.00037  -1.60774
   D24        0.45719   0.00003  -0.00242   0.00268   0.00026   0.45745
   D25        2.49569   0.00003  -0.00301   0.00300  -0.00001   2.49568
   D26        0.49891   0.00001  -0.00258   0.00299   0.00041   0.49932
   D27        2.56420  -0.00001  -0.00256   0.00287   0.00030   2.56451
   D28       -1.68047  -0.00001  -0.00315   0.00319   0.00003  -1.68044
   D29       -2.25847  -0.00004   0.01399  -0.02235  -0.00837  -2.26684
   D30        1.92698  -0.00001   0.01435  -0.02261  -0.00826   1.91873
   D31       -0.06877   0.00000   0.01489  -0.02301  -0.00811  -0.07688
   D32       -0.24677  -0.00002   0.00240  -0.00236   0.00004  -0.24673
   D33       -1.94353   0.00004   0.00193  -0.00115   0.00078  -1.94274
   D34        2.47156   0.00004   0.00102  -0.00020   0.00082   2.47238
   D35        0.87875   0.00003  -0.00108   0.00168   0.00059   0.87935
   D36       -2.42078  -0.00007   0.00212  -0.00243  -0.00030  -2.42108
   D37        2.16565  -0.00001   0.00165  -0.00122   0.00044   2.16609
   D38        0.29755  -0.00001   0.00074  -0.00027   0.00048   0.29803
   D39       -1.29526  -0.00002  -0.00136   0.00161   0.00025  -1.29500
   D40        1.84456  -0.00004   0.00202  -0.00221  -0.00019   1.84437
   D41        0.14781   0.00001   0.00155  -0.00100   0.00055   0.14836
   D42       -1.72029   0.00001   0.00063  -0.00005   0.00059  -1.71970
   D43        2.97009   0.00001  -0.00147   0.00183   0.00036   2.97045
   D44       -0.11196   0.00000  -0.01716   0.02597   0.00881  -0.10315
   D45       -2.10470   0.00001  -0.02076   0.02936   0.00860  -2.09610
   D46        1.92016   0.00001  -0.02015   0.02800   0.00784   1.92800
   D47        0.15115  -0.00002  -0.00156   0.00137  -0.00019   0.15096
   D48        1.83666   0.00001  -0.00308   0.00324   0.00016   1.83682
   D49       -1.46774  -0.00001  -0.00180   0.00133  -0.00047  -1.46821
   D50       -2.72020   0.00000  -0.00284   0.00291   0.00007  -2.72013
   D51       -2.55692   0.00000  -0.00333   0.00381   0.00048  -2.55644
   D52        1.63536   0.00002  -0.00403   0.00454   0.00051   1.63587
   D53       -0.39483   0.00001  -0.00339   0.00408   0.00070  -0.39413
   D54       -1.00699   0.00000  -0.00342   0.00427   0.00086  -1.00613
   D55       -3.09790   0.00002  -0.00411   0.00500   0.00089  -3.09701
   D56        1.15510   0.00001  -0.00347   0.00454   0.00108   1.15618
   D57        1.96751  -0.00002  -0.00215   0.00235   0.00020   1.96771
   D58       -0.12340   0.00000  -0.00285   0.00308   0.00024  -0.12316
   D59       -2.15358  -0.00001  -0.00221   0.00262   0.00042  -2.15316
   D60        0.28102  -0.00001  -0.00238   0.00264   0.00026   0.28128
   D61       -1.80989   0.00001  -0.00308   0.00337   0.00030  -1.80959
   D62        2.44311   0.00000  -0.00244   0.00291   0.00048   2.44359
   D63        1.49485   0.00001   0.00387  -0.00383   0.00005   1.49490
   D64        2.59544   0.00005   0.00053   0.00004   0.00057   2.59601
   D65       -1.96678   0.00000   0.00077  -0.00090  -0.00013  -1.96691
   D66       -0.14585   0.00000   0.00194  -0.00217  -0.00023  -0.14609
   D67        1.25166   0.00000  -0.00130   0.00137   0.00007   1.25172
   D68       -2.90402  -0.00002  -0.00097   0.00098   0.00001  -2.90401
   D69       -0.82017  -0.00001  -0.00103   0.00107   0.00003  -0.82014
   D70       -1.86783  -0.00001  -0.00121   0.00132   0.00010  -1.86773
   D71        0.25968  -0.00002  -0.00088   0.00093   0.00005   0.25973
   D72        2.34353  -0.00002  -0.00094   0.00101   0.00007   2.34360
   D73       -3.11055   0.00000   0.00048  -0.00043   0.00006  -3.11049
   D74        0.00889   0.00001   0.00039  -0.00038   0.00002   0.00891
   D75       -0.02793   0.00002  -0.00111   0.00127   0.00016  -0.02777
   D76        3.13746   0.00001  -0.00101   0.00121   0.00020   3.13766
   D77       -3.09542  -0.00001  -0.00087   0.00038  -0.00049  -3.09591
   D78        1.09592  -0.00001  -0.00111   0.00058  -0.00052   1.09539
   D79       -1.01488  -0.00001  -0.00098   0.00049  -0.00050  -1.01537
   D80        1.10593   0.00000  -0.00116   0.00074  -0.00041   1.10552
   D81       -0.98592  -0.00001  -0.00139   0.00094  -0.00045  -0.98637
   D82       -3.09671   0.00000  -0.00127   0.00084  -0.00042  -3.09713
   D83       -1.04154  -0.00001  -0.00117   0.00071  -0.00045  -1.04199
   D84       -3.13339  -0.00001  -0.00140   0.00091  -0.00049  -3.13388
   D85        1.03900   0.00000  -0.00127   0.00081  -0.00046   1.03854
   D86       -0.34726   0.00001   0.00241  -0.00267  -0.00026  -0.34752
   D87        1.71108  -0.00002   0.00274  -0.00306  -0.00033   1.71076
   D88       -2.50618  -0.00001   0.00294  -0.00342  -0.00049  -2.50667
   D89        1.75696   0.00001   0.00243  -0.00278  -0.00035   1.75661
   D90       -2.46788  -0.00002   0.00275  -0.00317  -0.00042  -2.46830
   D91       -0.40196  -0.00001   0.00296  -0.00354  -0.00059  -0.40254
   D92       -2.39456   0.00001   0.00246  -0.00276  -0.00029  -2.39486
   D93       -0.33622  -0.00002   0.00279  -0.00315  -0.00036  -0.33658
   D94        1.72971  -0.00001   0.00299  -0.00351  -0.00053   1.72918
   D95        0.12607   0.00000   0.00407  -0.00396   0.00011   0.12618
   D96        2.02401  -0.00001   0.00511  -0.00504   0.00007   2.02408
   D97       -1.91199   0.00002   0.00293  -0.00306  -0.00013  -1.91212
   D98       -0.01405   0.00001   0.00397  -0.00414  -0.00017  -0.01422
   D99        2.17108  -0.00001   0.00135  -0.00142  -0.00007   2.17101
   D100      -2.21416  -0.00002   0.00239  -0.00250  -0.00011  -2.21427
   D101       0.45026  -0.00002  -0.00260   0.00494   0.00234   0.45260
   D102       2.61272   0.00000  -0.00273   0.00525   0.00253   2.61524
   D103      -1.57593   0.00001  -0.00206   0.00452   0.00246  -1.57347
   D104      -0.18713   0.00001   0.00718  -0.01123  -0.00406  -0.19119
   D105       1.79972  -0.00001   0.01144  -0.01538  -0.00395   1.79577
   D106      -2.20881  -0.00001   0.01195  -0.01703  -0.00508  -2.21389
         Item               Value     Threshold  Converged?
 Maximum Force            0.000095     0.000450     YES
 RMS     Force            0.000025     0.000300     YES
 Maximum Displacement     0.007750     0.001800     NO 
 RMS     Displacement     0.001246     0.001200     NO 
 Predicted change in Energy=-8.809934D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  8 04:14:41 2021, MaxMem=  4294967296 cpu:       108.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.587597   -0.279153   -1.161473
      2          6           0       -2.749521    0.781324   -0.088329
      3          6           0       -4.065025    0.686951    0.676637
      4          1           0       -4.087799    1.466918    1.429345
      5          1           0       -4.165212   -0.276579    1.167238
      6          1           0       -4.926177    0.840225    0.033744
      7          7           0       -1.574341    0.713273    0.789285
      8          1           0       -2.712125    1.729338   -0.622390
      9          1           0       -1.280724    1.644946    1.067743
     10          1           0       -1.798651    0.206101    1.635207
     11          8           0       -3.575379   -0.536567   -1.972828
     12          1           0       -4.366051   -0.022557   -1.796063
     13          8           0       -1.537349   -0.878579   -1.314813
     14         29           0       -0.041272   -0.319034   -0.056183
     15         17           0       -0.090789   -2.280475    1.447688
     16          6           0        2.409389   -0.335525   -1.317347
     17          6           0        2.602011    0.846683   -0.403416
     18          6           0        2.587771    2.137406   -1.219925
     19          1           0        2.773237    2.977825   -0.559902
     20          1           0        1.626159    2.278614   -1.704886
     21          1           0        3.363512    2.117698   -1.976415
     22          7           0        1.523146    0.817267    0.591499
     23          1           0        3.570961    0.736789    0.074796
     24          1           0        1.858800    0.391235    1.454214
     25          1           0        1.214376    1.755369    0.821877
     26          8           0        3.427037   -0.612547   -2.077711
     27          1           0        3.233852   -1.358160   -2.656806
     28          8           0        1.365129   -0.970315   -1.356859
     29          8           0       -0.111461    3.217333    1.400197
     30          8           0        2.282625   -0.768899    2.943433
     31          1           0       -0.052357    3.533265    2.301205
     32          1           0        1.646046   -1.437104    2.661224
     33          1           0        3.126200   -1.210080    3.020810
     34          1           0       -0.217608    3.995872    0.854662
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517389   0.000000
     3  C    2.548489   1.524673   0.000000
     4  H    3.465790   2.136436   1.084175   0.000000
     5  H    2.812787   2.167899   1.085871   1.764787   0.000000
     6  H    2.854909   2.180872   1.085536   1.744513   1.763838
     7  N    2.411856   1.468293   2.493368   2.700949   2.799155
     8  H    2.083304   1.088738   2.145782   2.484141   3.055804
     9  H    3.221719   2.059056   2.970362   2.835863   3.467338
    10  H    2.946070   2.050759   2.507294   2.621495   2.460201
    11  O    1.303945   2.443403   2.959125   3.981370   3.205544
    12  H    1.905635   2.485106   2.590032   3.563595   2.980942
    13  O    1.218953   2.393513   3.578534   4.420017   3.664512
    14  Cu   2.776153   2.923428   4.211842   4.665918   4.301795
    15  Cl   4.128809   4.336222   5.019431   5.478994   4.549195
    16  C    4.999734   5.419611   6.851238   7.280560   7.028657
    17  C    5.364158   5.361198   6.755841   6.963997   7.037328
    18  C    5.712058   5.621936   7.068272   7.213281   7.558350
    19  H    6.301455   5.962202   7.317032   7.301627   7.855968
    20  H    4.959154   4.899154   6.371390   6.567463   6.951121
    21  H    6.467204   6.536049   8.016787   8.218561   8.502753
    22  N    4.601440   4.326562   5.590338   5.710230   5.821116
    23  H    6.363044   6.322744   7.659828   7.811817   7.878370
    24  H    5.202084   4.875267   5.981954   6.043157   6.067706
    25  H    4.746362   4.182071   5.388384   5.344650   5.760908
    26  O    6.093149   6.637047   8.087405   8.549642   8.263463
    27  H    6.106517   6.853848   8.280576   8.847840   8.398767
    28  O    4.017453   4.648414   6.030606   6.590710   6.118579
    29  O    4.991875   3.887057   4.749425   4.344659   5.356733
    30  O    6.388205   6.075958   6.895689   6.919078   6.706106
    31  H    5.740393   4.534065   5.180948   4.616787   5.719823
    32  H    5.820446   5.639368   6.408317   6.544299   6.111427
    33  H    7.141819   6.939490   7.797921   7.857535   7.581018
    34  H    5.287483   4.199182   5.077722   4.658781   5.825386
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438278   0.000000
     8  H    2.474482   2.078404   0.000000
     9  H    3.873766   1.015758   2.216434   0.000000
    10  H    3.570464   1.011495   2.872530   1.631116   0.000000
    11  O    2.783261   3.632564   2.775467   4.389706   4.089772
    12  H    2.099125   3.875450   2.679948   4.527825   4.291555
    13  O    4.032002   2.638672   2.942921   3.480031   3.153955
    14  Cu   5.021380   2.032431   3.413191   2.580052   2.494985
    15  Cl   5.926127   3.405430   5.218738   4.119373   3.022419
    16  C    7.551050   4.626876   5.565656   4.819528   5.168997
    17  C    7.540873   4.345371   5.391388   4.228139   4.892050
    18  C    7.727469   4.836141   5.349062   4.521194   5.578747
    19  H    8.012660   5.084283   5.625995   4.567317   5.779543
    20  H    6.930000   4.349067   4.504909   4.066813   5.213526
    21  H    8.625057   5.831286   6.236792   5.573088   6.583764
    22  N    6.473437   3.105537   4.499213   2.962017   3.535136
    23  H    8.497866   5.194726   6.399093   5.034832   5.616871
    24  H    6.946599   3.511737   5.195782   3.402610   3.666603
    25  H    6.258197   2.977242   4.183778   2.509615   3.484260
    26  O    8.737561   5.915340   6.729910   6.095340   6.462489
    27  H    8.868936   6.267784   7.001867   6.578169   6.796645
    28  O    6.692710   4.010099   4.944853   4.440588   4.510645
    29  O    5.540697   2.963705   3.615030   1.987486   3.459676
    30  O    7.938665   4.659762   6.625995   4.694925   4.395327
    31  H    6.012318   3.543260   4.344643   2.568280   3.816165
    32  H    7.435320   4.301066   6.308893   4.539184   3.952059
    33  H    8.829897   5.547439   7.483256   5.602376   5.308448
    34  H    5.727359   3.552528   3.679874   2.588913   4.179869
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959487   0.000000
    13  O    2.168760   2.994316   0.000000
    14  Cu   4.026259   4.671059   2.033590   0.000000
    15  Cl   5.184931   5.822197   3.418957   2.472111   0.000000
    16  C    6.023912   6.799537   3.983925   2.756183   4.204657
    17  C    6.522007   7.158836   4.576186   2.909710   4.522928
    18  C    6.760282   7.304315   5.110948   3.781569   5.814509
    19  H    7.392715   7.842182   5.832915   4.363998   6.315282
    20  H    5.920560   6.419524   4.486403   3.499475   5.802752
    21  H    7.429222   8.022429   5.782200   4.606247   6.557485
    22  N    5.865458   6.410023   3.984540   2.039136   3.596367
    23  H    7.542173   8.189803   5.534913   3.765653   4.939345
    24  H    6.491204   7.034507   4.562211   2.529042   3.307412
    25  H    6.000425   6.415279   4.367508   2.578913   4.287556
    26  O    7.003613   7.820463   5.029704   4.025158   5.252193
    27  H    6.892639   7.764229   4.979489   4.309230   5.361976
    28  O    4.997617   5.825596   2.904232   2.023336   3.420775
    29  O    6.121094   6.230129   5.116731   3.825162   5.498052
    30  O    7.651131   8.199070   5.721617   3.821070   3.186724
    31  H    6.873324   6.931049   5.894503   4.516371   5.876185
    32  H    7.039082   7.616670   5.123946   3.388425   2.280469
    33  H    8.384580   8.985894   6.376222   4.504967   3.737576
    34  H    6.309701   6.354817   5.496236   4.413519   6.305577
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506649   0.000000
    18  C    2.481270   1.527369   0.000000
    19  H    3.418245   2.143729   1.084589   0.000000
    20  H    2.756331   2.167150   1.086198   1.765127   0.000000
    21  H    2.713490   2.160947   1.083715   1.759191   1.765791
    22  N    2.399594   1.467880   2.481421   2.748902   2.723882
    23  H    2.106460   1.086107   2.145855   2.462001   3.053973
    24  H    2.917684   2.051970   3.275901   3.403425   3.687307
    25  H    3.221207   2.062179   2.490205   2.415317   2.613021
    26  O    1.300193   2.369238   3.000401   3.952464   3.426511
    27  H    1.876079   3.215327   3.834193   4.838383   4.088638
    28  O    1.222701   2.395916   3.342385   4.266816   3.277926
    29  O    5.134446   4.029384   3.913711   3.495831   3.679953
    30  O    4.284638   3.730081   5.086577   5.152863   5.596888
    31  H    5.841374   4.645252   4.617039   4.059363   4.521098
    32  H    4.198237   3.939742   5.359783   5.580126   5.733225
    33  H    4.483109   4.028693   5.429493   5.521288   6.062451
    34  H    5.511782   4.410261   3.953221   3.461584   3.591620
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416468   0.000000
    23  H    2.481414   2.113529   0.000000
    24  H    4.124809   1.019040   2.225690   0.000000
    25  H    3.546901   1.014124   2.673785   1.635846   0.000000
    26  O    2.732862   3.576850   2.544545   3.992673   4.348621
    27  H    3.544198   4.267375   3.458917   4.674574   5.086609
    28  O    3.730041   2.648872   3.135209   3.162224   3.492703
    29  O    4.968515   3.014340   4.633575   3.445530   2.056608
    30  O    5.805658   2.936720   3.486543   1.934764   3.466134
    31  H    5.654204   3.575185   5.089755   3.773893   2.637032
    32  H    6.090484   3.062850   3.888536   2.201127   3.709638
    33  H    6.008550   3.547037   3.559088   2.573856   4.157435
    34  H    4.936289   3.633594   5.057971   4.202896   2.659230
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963644   0.000000
    28  O    2.213389   2.309202   0.000000
    29  O    6.267759   6.970333   5.226670   0.000000
    30  O    5.152282   5.710932   4.401690   4.899314   0.000000
    31  H    6.961957   7.701110   5.972682   0.956620   4.936924
    32  H    5.129262   5.550568   4.054848   5.132524   0.965076
    33  H    5.142224   5.680567   4.724705   5.719337   0.955115
    34  H    6.566565   7.273833   5.662058   0.956555   5.772103
                   31         32         33         34
    31  H    0.000000
    32  H    5.264860   0.000000
    33  H    5.755030   1.540031   0.000000
    34  H    1.527678   6.021137   6.555546   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.82D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.584897   -0.319543   -1.152279
      2          6           0       -2.747965    0.772692   -0.111655
      3          6           0       -4.063868    0.700737    0.655059
      4          1           0       -4.087463    1.503008    1.383920
      5          1           0       -4.163872   -0.247631    1.174400
      6          1           0       -4.924720    0.834142    0.007351
      7          7           0       -1.573264    0.731699    0.768278
      8          1           0       -2.710720    1.704210   -0.674005
      9          1           0       -1.280264    1.671484    1.018716
     10          1           0       -1.797820    0.250122    1.628965
     11          8           0       -3.572079   -0.601777   -1.956075
     12          1           0       -4.363105   -0.083076   -1.795321
     13          8           0       -1.534267   -0.922784   -1.286899
     14         29           0       -0.039198   -0.324829   -0.044842
     15         17           0       -0.088635   -2.240111    1.517394
     16          6           0        2.412206   -0.378057   -1.303544
     17          6           0        2.603718    0.831238   -0.425525
     18          6           0        2.589324    2.096776   -1.280546
     19          1           0        2.773994    2.956787   -0.646029
     20          1           0        1.627926    2.222828   -1.770087
     21          1           0        3.365516    2.054685   -2.035658
     22          7           0        1.524287    0.831255    0.569211
     23          1           0        3.572442    0.736287    0.056331
     24          1           0        1.859645    0.431570    1.444557
     25          1           0        1.214925    1.775714    0.771055
     26          8           0        3.430433   -0.677340   -2.054641
     27          1           0        3.237950   -1.440154   -2.611127
     28          8           0        1.368280   -1.014277   -1.324513
     29          8           0       -0.111964    3.253762    1.304326
     30          8           0        2.283168   -0.682971    2.968282
     31          1           0       -0.053540    3.596718    2.195443
     32          1           0        1.647080   -1.359694    2.705965
     33          1           0        3.126912   -1.121194    3.059392
     34          1           0       -0.218173    4.015463    0.735530
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4518786      0.2634979      0.2618266
 Leave Link  202 at Tue Jun  8 04:14:41 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.8398126391 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2641
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     148
 GePol: Fraction of low-weight points (<1% of avg)   =       5.60%
 GePol: Cavity surface area                          =    351.918 Ang**2
 GePol: Cavity volume                                =    360.790 Ang**3
 Leave Link  301 at Tue Jun  8 04:14:41 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.30D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.77D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  8 04:14:44 2021, MaxMem=  4294967296 cpu:        39.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  8 04:14:44 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999950    0.009983    0.000035    0.000148 Ang=   1.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Leave Link  401 at Tue Jun  8 04:15:03 2021, MaxMem=  4294967296 cpu:       260.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20924643.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2628.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.17D-15 for   2276   1142.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.66D-15 for   2628.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.14D-12 for   2451   2161.
 E= -2900.40883498626    
 DIIS: error= 5.51D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40883498626     IErMin= 1 ErrMin= 5.51D-05
 ErrMax= 5.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.15D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=1.53D-02              OVMax= 3.46D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.41D-05    CP:  1.00D+00
 E= -2900.40883807422     Delta-E=       -0.000003087956 Rises=F Damp=F
 DIIS: error= 6.49D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40883807422     IErMin= 2 ErrMin= 6.49D-06
 ErrMax= 6.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 1.15D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D+00 0.110D+01
 Coeff:     -0.101D+00 0.110D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.54D-06 MaxDP=1.18D-03 DE=-3.09D-06 OVMax= 9.04D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.16D-06    CP:  1.00D+00  1.07D+00
 E= -2900.40883819103     Delta-E=       -0.000000116806 Rises=F Damp=F
 DIIS: error= 2.07D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40883819103     IErMin= 3 ErrMin= 2.07D-06
 ErrMax= 2.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 2.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-01 0.260D+00 0.773D+00
 Coeff:     -0.331D-01 0.260D+00 0.773D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.32D-06 MaxDP=7.69D-04 DE=-1.17D-07 OVMax= 2.42D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.78D-06    CP:  1.00D+00  1.07D+00  1.03D+00
 E= -2900.40883819806     Delta-E=       -0.000000007033 Rises=F Damp=F
 DIIS: error= 1.70D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40883819806     IErMin= 4 ErrMin= 1.70D-06
 ErrMax= 1.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 3.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-02-0.744D-01 0.445D+00 0.628D+00
 Coeff:      0.123D-02-0.744D-01 0.445D+00 0.628D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.24D-06 MaxDP=3.38D-04 DE=-7.03D-09 OVMax= 2.08D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.56D-07    CP:  1.00D+00  1.07D+00  1.12D+00  6.59D-01
 E= -2900.40883820308     Delta-E=       -0.000000005018 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40883820308     IErMin= 5 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 2.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-02-0.519D-01 0.147D+00 0.266D+00 0.637D+00
 Coeff:      0.284D-02-0.519D-01 0.147D+00 0.266D+00 0.637D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.95D-07 MaxDP=1.11D-04 DE=-5.02D-09 OVMax= 1.61D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.06D-07    CP:  1.00D+00  1.07D+00  1.12D+00  7.37D-01  8.53D-01
 E= -2900.40883820392     Delta-E=       -0.000000000839 Rises=F Damp=F
 DIIS: error= 9.59D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40883820392     IErMin= 6 ErrMin= 9.59D-07
 ErrMax= 9.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-10 BMatP= 1.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.457D-03 0.457D-02-0.749D-01-0.898D-01 0.198D+00 0.962D+00
 Coeff:      0.457D-03 0.457D-02-0.749D-01-0.898D-01 0.198D+00 0.962D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.78D-07 MaxDP=6.40D-05 DE=-8.39D-10 OVMax= 2.51D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.20D-07    CP:  1.00D+00  1.07D+00  1.14D+00  7.32D-01  1.13D+00
                    CP:  1.64D+00
 E= -2900.40883820556     Delta-E=       -0.000000001644 Rises=F Damp=F
 DIIS: error= 8.49D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40883820556     IErMin= 7 ErrMin= 8.49D-07
 ErrMax= 8.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-10 BMatP= 8.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-02 0.288D-01-0.936D-01-0.151D+00-0.339D+00 0.210D+00
 Coeff-Com:  0.135D+01
 Coeff:     -0.139D-02 0.288D-01-0.936D-01-0.151D+00-0.339D+00 0.210D+00
 Coeff:      0.135D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.26D-07 MaxDP=7.44D-05 DE=-1.64D-09 OVMax= 3.91D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.71D-07    CP:  1.00D+00  1.07D+00  1.16D+00  8.33D-01  1.42D+00
                    CP:  2.81D+00  2.19D+00
 E= -2900.40883820736     Delta-E=       -0.000000001798 Rises=F Damp=F
 DIIS: error= 6.71D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40883820736     IErMin= 8 ErrMin= 6.71D-07
 ErrMax= 6.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 5.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-02 0.156D-01 0.989D-02-0.100D-01-0.421D+00-0.798D+00
 Coeff-Com:  0.846D+00 0.136D+01
 Coeff:     -0.143D-02 0.156D-01 0.989D-02-0.100D-01-0.421D+00-0.798D+00
 Coeff:      0.846D+00 0.136D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.83D-07 MaxDP=9.10D-05 DE=-1.80D-09 OVMax= 5.93D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.40D-07    CP:  1.00D+00  1.07D+00  1.20D+00  9.04D-01  1.92D+00
                    CP:  3.00D+00  3.00D+00  1.93D+00
 E= -2900.40883820926     Delta-E=       -0.000000001902 Rises=F Damp=F
 DIIS: error= 3.96D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40883820926     IErMin= 9 ErrMin= 3.96D-07
 ErrMax= 3.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 4.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.739D-03-0.223D-01 0.102D+00 0.148D+00 0.149D+00-0.647D+00
 Coeff-Com: -0.921D+00 0.636D+00 0.156D+01
 Coeff:      0.739D-03-0.223D-01 0.102D+00 0.148D+00 0.149D+00-0.647D+00
 Coeff:     -0.921D+00 0.636D+00 0.156D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=1.20D-04 DE=-1.90D-09 OVMax= 7.57D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.22D-07    CP:  1.00D+00  1.08D+00  1.25D+00  1.01D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.71D+00
 E= -2900.40883821063     Delta-E=       -0.000000001372 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40883821063     IErMin=10 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 1.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.613D-03-0.116D-01 0.311D-01 0.521D-01 0.152D+00-0.168D-01
 Coeff-Com: -0.509D+00-0.120D+00 0.507D+00 0.916D+00
 Coeff:      0.613D-03-0.116D-01 0.311D-01 0.521D-01 0.152D+00-0.168D-01
 Coeff:     -0.509D+00-0.120D+00 0.507D+00 0.916D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.40D-07 MaxDP=3.60D-05 DE=-1.37D-09 OVMax= 1.90D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.19D-07    CP:  1.00D+00  1.08D+00  1.26D+00  1.05D+00  2.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
 E= -2900.40883821071     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 7.69D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40883821071     IErMin=11 ErrMin= 7.69D-08
 ErrMax= 7.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-12 BMatP= 3.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-04 0.787D-03-0.947D-02-0.114D-01 0.125D-01 0.107D+00
 Coeff-Com:  0.277D-01-0.138D+00-0.144D+00 0.237D+00 0.918D+00
 Coeff:      0.333D-04 0.787D-03-0.947D-02-0.114D-01 0.125D-01 0.107D+00
 Coeff:      0.277D-01-0.138D+00-0.144D+00 0.237D+00 0.918D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.76D-08 MaxDP=8.24D-06 DE=-7.46D-11 OVMax= 3.73D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.47D-08    CP:  1.00D+00  1.08D+00  1.26D+00  1.06D+00  2.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.45D+00
 E= -2900.40883821078     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 6.43D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40883821078     IErMin=12 ErrMin= 6.43D-08
 ErrMax= 6.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-12 BMatP= 8.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-03 0.240D-02-0.769D-02-0.122D-01-0.259D-01 0.199D-01
 Coeff-Com:  0.109D+00-0.387D-02-0.129D+00-0.130D+00 0.189D+00 0.989D+00
 Coeff:     -0.111D-03 0.240D-02-0.769D-02-0.122D-01-0.259D-01 0.199D-01
 Coeff:      0.109D+00-0.387D-02-0.129D+00-0.130D+00 0.189D+00 0.989D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.00D-08 MaxDP=3.55D-06 DE=-7.00D-11 OVMax= 2.19D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.62D-08    CP:  1.00D+00  1.08D+00  1.26D+00  1.05D+00  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.36D+00
                    CP:  1.61D+00  1.76D+00
 E= -2900.40883821085     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 5.52D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40883821085     IErMin=13 ErrMin= 5.52D-08
 ErrMax= 5.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 5.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-04-0.120D-02 0.109D-01 0.142D-01-0.561D-02-0.114D+00
 Coeff-Com: -0.543D-01 0.144D+00 0.174D+00-0.206D+00-0.101D+01-0.271D+00
 Coeff-Com:  0.232D+01
 Coeff:     -0.197D-04-0.120D-02 0.109D-01 0.142D-01-0.561D-02-0.114D+00
 Coeff:     -0.543D-01 0.144D+00 0.174D+00-0.206D+00-0.101D+01-0.271D+00
 Coeff:      0.232D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.30D-05 DE=-7.46D-11 OVMax= 5.42D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.45D-08    CP:  1.00D+00  1.08D+00  1.26D+00  1.05D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.96D+00  3.00D+00  3.00D+00
 E= -2900.40883821074     Delta-E=        0.000000000113 Rises=F Damp=F
 DIIS: error= 3.65D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2900.40883821085     IErMin=14 ErrMin= 3.65D-08
 ErrMax= 3.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 4.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.312D-02 0.137D-01 0.201D-01 0.244D-01-0.803D-01
 Coeff-Com: -0.140D+00 0.792D-01 0.222D+00 0.318D-01-0.732D+00-0.122D+01
 Coeff-Com:  0.126D+01 0.153D+01
 Coeff:      0.103D-03-0.312D-02 0.137D-01 0.201D-01 0.244D-01-0.803D-01
 Coeff:     -0.140D+00 0.792D-01 0.222D+00 0.318D-01-0.732D+00-0.122D+01
 Coeff:      0.126D+01 0.153D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.46D-05 DE= 1.13D-10 OVMax= 7.12D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.28D-08    CP:  1.00D+00  1.08D+00  1.26D+00  1.04D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.22D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40883821097     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 1.18D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40883821097     IErMin=15 ErrMin= 1.18D-08
 ErrMax= 1.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-13 BMatP= 2.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-04-0.108D-02 0.295D-02 0.469D-02 0.150D-01-0.240D-02
 Coeff-Com: -0.496D-01-0.112D-01 0.529D-01 0.841D-01-0.300D-01-0.515D+00
 Coeff-Com: -0.120D+00 0.740D+00 0.830D+00
 Coeff:      0.535D-04-0.108D-02 0.295D-02 0.469D-02 0.150D-01-0.240D-02
 Coeff:     -0.496D-01-0.112D-01 0.529D-01 0.841D-01-0.300D-01-0.515D+00
 Coeff:     -0.120D+00 0.740D+00 0.830D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.66D-08 MaxDP=5.94D-06 DE=-2.36D-10 OVMax= 2.45D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.47D-08    CP:  1.00D+00  1.08D+00  1.26D+00  1.04D+00  2.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.18D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
 E= -2900.40883821092     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 3.86D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2900.40883821097     IErMin=16 ErrMin= 3.86D-09
 ErrMax= 3.86D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-14 BMatP= 5.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.590D-05 0.419D-03-0.255D-02-0.371D-02 0.421D-04 0.211D-01
 Coeff-Com:  0.190D-01-0.282D-01-0.398D-01 0.276D-01 0.197D+00 0.119D+00
 Coeff-Com: -0.407D+00-0.108D+00 0.353D+00 0.851D+00
 Coeff:     -0.590D-05 0.419D-03-0.255D-02-0.371D-02 0.421D-04 0.211D-01
 Coeff:      0.190D-01-0.282D-01-0.398D-01 0.276D-01 0.197D+00 0.119D+00
 Coeff:     -0.407D+00-0.108D+00 0.353D+00 0.851D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=2.36D-06 DE= 5.18D-11 OVMax= 7.17D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.97D-09    CP:  1.00D+00  1.08D+00  1.26D+00  1.03D+00  2.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.16D+00
                    CP:  2.63D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.30D+00
 E= -2900.40883821078     Delta-E=        0.000000000142 Rises=F Damp=F
 DIIS: error= 1.25D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2900.40883821097     IErMin=17 ErrMin= 1.25D-09
 ErrMax= 1.25D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-15 BMatP= 9.82D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.573D-05 0.173D-03-0.745D-03-0.107D-02-0.141D-02 0.418D-02
 Coeff-Com:  0.796D-02-0.410D-02-0.123D-01-0.244D-02 0.413D-01 0.672D-01
 Coeff-Com: -0.668D-01-0.881D-01-0.276D-02 0.170D+00 0.888D+00
 Coeff:     -0.573D-05 0.173D-03-0.745D-03-0.107D-02-0.141D-02 0.418D-02
 Coeff:      0.796D-02-0.410D-02-0.123D-01-0.244D-02 0.413D-01 0.672D-01
 Coeff:     -0.668D-01-0.881D-01-0.276D-02 0.170D+00 0.888D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.04D-09 MaxDP=3.82D-07 DE= 1.42D-10 OVMax= 7.58D-08

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2900.40883821     A.U. after   17 cycles
            NFock= 17  Conv=0.30D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890801887231D+03 PE=-1.074467341621D+04 EE= 3.014622878127D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Tue Jun  8 04:18:52 2021, MaxMem=  4294967296 cpu:      3607.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13459569D+03


 **** Warning!!: The largest beta MO coefficient is  0.13451031D+03

 Leave Link  801 at Tue Jun  8 04:18:52 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  8 04:18:54 2021, MaxMem=  4294967296 cpu:        29.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  8 04:18:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  8 04:26:15 2021, MaxMem=  4294967296 cpu:      6961.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.81D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.49D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 7.10D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.02D-03 3.97D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.21D-05 5.66D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.76D-07 4.10D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.19D-09 2.50D-06.
     35 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.60D-11 2.03D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.22D-13 1.66D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 2.55D-15 3.17D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 5.40D-16 1.78D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   752 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  8 04:58:57 2021, MaxMem=  4294967296 cpu:     30954.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Tue Jun  8 04:59:12 2021, MaxMem=  4294967296 cpu:       224.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  8 04:59:12 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  8 05:04:29 2021, MaxMem=  4294967296 cpu:      5056.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.41858958D-01 6.15179385D+00-1.30039055D+00
 Polarizability= 1.96045134D+02 2.43546244D-02 1.68048666D+02
                -2.18126238D+00 1.97689069D+00 1.63240064D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000016902    0.000041276    0.000012990
      2        6           0.000042024   -0.000015537    0.000003545
      3        6          -0.000008103    0.000000062   -0.000014757
      4        1          -0.000008061    0.000011578   -0.000018074
      5        1          -0.000017509    0.000010977   -0.000023938
      6        1          -0.000001607    0.000005766   -0.000003416
      7        7          -0.000002548   -0.000004674   -0.000009420
      8        1           0.000029384   -0.000006877   -0.000019434
      9        1           0.000002987   -0.000007284    0.000025664
     10        1          -0.000001823    0.000002938   -0.000008556
     11        8           0.000007546    0.000021910   -0.000018811
     12        1          -0.000020172    0.000020793   -0.000051079
     13        8           0.000010276    0.000023368    0.000008732
     14       29          -0.000044863   -0.000061185   -0.000017358
     15       17          -0.000015333    0.000019541    0.000018146
     16        6          -0.000028615   -0.000007781   -0.000005344
     17        6          -0.000000149   -0.000004632    0.000022627
     18        6           0.000019944   -0.000006853    0.000009583
     19        1           0.000011083    0.000012700    0.000008124
     20        1          -0.000006246    0.000015794    0.000013355
     21        1           0.000007053   -0.000012889    0.000008537
     22        7           0.000007793   -0.000039420    0.000027937
     23        1          -0.000005562   -0.000001672    0.000006362
     24        1          -0.000011213   -0.000003294    0.000019914
     25        1           0.000008331   -0.000010934   -0.000009225
     26        8           0.000004332   -0.000014166    0.000007562
     27        1           0.000011068    0.000000416    0.000026336
     28        8           0.000025433   -0.000005719   -0.000013325
     29        8           0.000006852    0.000005892   -0.000015443
     30        8          -0.000007683   -0.000000101    0.000002501
     31        1           0.000001410    0.000008627    0.000004467
     32        1          -0.000012251    0.000006047    0.000008069
     33        1          -0.000013738   -0.000001858    0.000016039
     34        1          -0.000006941   -0.000002810   -0.000022311
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000061185 RMS     0.000017254
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  8 05:04:29 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000060926 RMS     0.000014781
 Search for a local minimum.
 Step number  15 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14781D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.81D-05 DEPred=-8.81D-07 R= 2.06D+01
 TightC=F SS=  1.41D+00  RLast= 2.26D-02 DXNew= 1.1892D-01 6.7840D-02
 Trust test= 2.06D+01 RLast= 2.26D-02 DXMaxT set to 7.07D-02
 ITU=  1 -1  0  0  1  1 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00007   0.00038   0.00135   0.00202   0.00268
     Eigenvalues ---    0.00300   0.00311   0.00326   0.00350   0.00358
     Eigenvalues ---    0.00373   0.00383   0.00442   0.00597   0.00655
     Eigenvalues ---    0.00805   0.00928   0.01081   0.01117   0.01240
     Eigenvalues ---    0.01288   0.01352   0.01496   0.01649   0.01977
     Eigenvalues ---    0.02262   0.02518   0.02852   0.03040   0.03074
     Eigenvalues ---    0.03283   0.03427   0.03522   0.03890   0.04039
     Eigenvalues ---    0.04119   0.04593   0.04685   0.04743   0.04824
     Eigenvalues ---    0.04855   0.04906   0.04959   0.05342   0.05605
     Eigenvalues ---    0.05773   0.06036   0.06782   0.07506   0.07653
     Eigenvalues ---    0.08469   0.08636   0.11785   0.12434   0.12831
     Eigenvalues ---    0.13326   0.13733   0.15911   0.16047   0.16327
     Eigenvalues ---    0.17078   0.17089   0.17865   0.20245   0.21082
     Eigenvalues ---    0.23704   0.25139   0.27275   0.28783   0.29894
     Eigenvalues ---    0.31242   0.31563   0.33700   0.33982   0.36051
     Eigenvalues ---    0.36066   0.36132   0.36294   0.36324   0.36556
     Eigenvalues ---    0.36993   0.37127   0.42091   0.45695   0.45759
     Eigenvalues ---    0.47130   0.50555   0.51121   0.52230   0.55233
     Eigenvalues ---    0.56205   0.57187   0.57852   0.58113   0.78806
     Eigenvalues ---    0.82159
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12
 RFO step:  Lambda=-2.69746153D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  2.95D-04 SmlDif=  1.00D-05
 RMS Error=  0.1747694246D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.59644    0.38353    0.03561   -0.01558
 Iteration  1 RMS(Cart)=  0.00370735 RMS(Int)=  0.00000521
 Iteration  2 RMS(Cart)=  0.00000827 RMS(Int)=  0.00000240
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000240
 ITry= 1 IFail=0 DXMaxC= 1.78D-02 DCOld= 1.00D+10 DXMaxT= 7.07D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86745  -0.00003  -0.00001  -0.00001  -0.00002   2.86743
    R2        2.46410   0.00004  -0.00002  -0.00001  -0.00003   2.46407
    R3        2.30349   0.00000   0.00000   0.00002   0.00003   2.30351
    R4        2.88122   0.00002  -0.00003  -0.00001  -0.00004   2.88118
    R5        2.77467  -0.00002   0.00000  -0.00006  -0.00007   2.77460
    R6        2.05742  -0.00001   0.00000   0.00001   0.00001   2.05743
    R7        2.04879   0.00000   0.00000   0.00000   0.00000   2.04880
    R8        2.05200   0.00000   0.00000  -0.00001   0.00000   2.05200
    R9        2.05137  -0.00001   0.00002   0.00000   0.00002   2.05139
   R10        1.91951   0.00000   0.00000   0.00000   0.00000   1.91951
   R11        1.91145   0.00000   0.00000   0.00002   0.00002   1.91147
   R12        3.84074  -0.00003   0.00005  -0.00006  -0.00001   3.84072
   R13        3.75580   0.00000  -0.00005  -0.00006  -0.00011   3.75569
   R14        1.81317   0.00002   0.00000  -0.00001  -0.00001   1.81315
   R15        3.84293  -0.00002   0.00001  -0.00025  -0.00024   3.84269
   R16        4.67161   0.00000  -0.00009  -0.00056  -0.00065   4.67097
   R17        3.85341   0.00001   0.00006  -0.00011  -0.00006   3.85335
   R18        3.82355   0.00001  -0.00005   0.00068   0.00063   3.82418
   R19        2.84715   0.00001   0.00000  -0.00002  -0.00001   2.84714
   R20        2.45701   0.00000   0.00000   0.00003   0.00003   2.45704
   R21        2.31057  -0.00001   0.00000  -0.00002  -0.00002   2.31055
   R22        2.88631   0.00003   0.00000  -0.00001  -0.00001   2.88630
   R23        2.77389  -0.00002   0.00001   0.00001   0.00001   2.77390
   R24        2.05244  -0.00001   0.00000  -0.00001  -0.00001   2.05243
   R25        2.04958   0.00001   0.00000   0.00001   0.00001   2.04959
   R26        2.05262   0.00001   0.00000   0.00001   0.00001   2.05263
   R27        2.04793   0.00000   0.00000   0.00000   0.00000   2.04792
   R28        1.92571   0.00000  -0.00001   0.00001   0.00000   1.92571
   R29        1.91642  -0.00001   0.00000  -0.00001   0.00000   1.91641
   R30        3.65617  -0.00001   0.00013  -0.00005   0.00008   3.65626
   R31        3.88643   0.00000   0.00015   0.00008   0.00023   3.88665
   R32        1.82102  -0.00002   0.00000  -0.00002  -0.00002   1.82100
   R33        1.80775   0.00001   0.00000   0.00000   0.00001   1.80776
   R34        1.80763   0.00001   0.00000   0.00000   0.00001   1.80764
   R35        1.82373  -0.00001   0.00000  -0.00001  -0.00001   1.82372
   R36        1.80491   0.00000   0.00000   0.00000   0.00000   1.80490
    A1        2.09115   0.00002   0.00002   0.00021   0.00024   2.09139
    A2        2.12303  -0.00001  -0.00004  -0.00017  -0.00022   2.12281
    A3        2.06842  -0.00001   0.00001  -0.00004  -0.00003   2.06839
    A4        1.98630  -0.00001   0.00010   0.00023   0.00033   1.98663
    A5        1.88065   0.00002  -0.00002  -0.00018  -0.00022   1.88043
    A6        1.83171  -0.00001  -0.00010  -0.00012  -0.00022   1.83149
    A7        1.96906   0.00001   0.00018   0.00012   0.00031   1.96937
    A8        1.90672   0.00002  -0.00007   0.00001  -0.00006   1.90666
    A9        1.88185  -0.00002  -0.00012  -0.00009  -0.00022   1.88163
   A10        1.89856   0.00000   0.00001  -0.00002  -0.00002   1.89854
   A11        1.94036   0.00001   0.00014   0.00006   0.00020   1.94056
   A12        1.95906   0.00002  -0.00012   0.00006  -0.00007   1.95900
   A13        1.89943   0.00000  -0.00003  -0.00002  -0.00005   1.89938
   A14        1.86808  -0.00001  -0.00010  -0.00013  -0.00023   1.86785
   A15        1.89618  -0.00002   0.00010   0.00004   0.00015   1.89632
   A16        1.93125  -0.00003  -0.00008  -0.00004  -0.00011   1.93115
   A17        1.92369   0.00002   0.00007  -0.00002   0.00006   1.92375
   A18        1.95910  -0.00001  -0.00011  -0.00032  -0.00044   1.95866
   A19        1.86998   0.00001   0.00004   0.00008   0.00011   1.87009
   A20        1.94107   0.00001  -0.00007   0.00038   0.00031   1.94138
   A21        1.83433  -0.00001   0.00017  -0.00006   0.00011   1.83444
   A22        2.79805  -0.00001   0.00010  -0.00010  -0.00001   2.79804
   A23        1.98653   0.00006  -0.00006   0.00016   0.00010   1.98663
   A24        2.00501   0.00000   0.00000  -0.00003  -0.00004   2.00497
   A25        1.41243   0.00001   0.00000  -0.00011  -0.00011   1.41231
   A26        1.70603  -0.00001  -0.00005   0.00046   0.00040   1.70644
   A27        1.73507  -0.00001  -0.00002   0.00007   0.00005   1.73512
   A28        2.84117  -0.00001  -0.00004  -0.00145  -0.00149   2.83968
   A29        1.71476   0.00003   0.00008   0.00015   0.00023   1.71498
   A30        2.72464  -0.00004  -0.00009   0.00002  -0.00007   2.72457
   A31        1.59573  -0.00002  -0.00004  -0.00037  -0.00040   1.59533
   A32        1.83825   0.00000   0.00002  -0.00020  -0.00018   1.83807
   A33        1.72095   0.00002   0.00009   0.00100   0.00109   1.72204
   A34        1.42051   0.00001   0.00001  -0.00017  -0.00015   1.42036
   A35        2.00629  -0.00002   0.00000  -0.00009  -0.00009   2.00620
   A36        2.13668   0.00001   0.00001   0.00007   0.00008   2.13676
   A37        2.13999   0.00000  -0.00001   0.00003   0.00002   2.14001
   A38        1.91518   0.00001   0.00003   0.00014   0.00017   1.91535
   A39        1.87702   0.00000   0.00002   0.00000   0.00002   1.87704
   A40        1.87732   0.00000  -0.00002  -0.00012  -0.00014   1.87719
   A41        1.95241  -0.00001   0.00001  -0.00001   0.00000   1.95241
   A42        1.90625   0.00000  -0.00002   0.00000  -0.00001   1.90624
   A43        1.93397   0.00001  -0.00001  -0.00002  -0.00004   1.93393
   A44        1.90488   0.00002   0.00000   0.00004   0.00004   1.90492
   A45        1.93563   0.00001   0.00001  -0.00008  -0.00007   1.93556
   A46        1.92957  -0.00001   0.00000   0.00001   0.00001   1.92958
   A47        1.89901  -0.00002  -0.00001  -0.00001  -0.00002   1.89899
   A48        1.89282   0.00000   0.00000   0.00002   0.00001   1.89283
   A49        1.90119   0.00000   0.00000   0.00002   0.00002   1.90120
   A50        1.93881  -0.00001   0.00000   0.00004   0.00004   1.93885
   A51        1.86359   0.00002   0.00003   0.00016   0.00018   1.86378
   A52        1.93268   0.00000  -0.00005   0.00002  -0.00003   1.93265
   A53        1.91782   0.00001  -0.00001  -0.00011  -0.00012   1.91771
   A54        1.93822  -0.00001  -0.00003  -0.00021  -0.00024   1.93798
   A55        1.86994   0.00000   0.00007   0.00011   0.00018   1.87011
   A56        2.73314   0.00001   0.00010   0.00097   0.00107   2.73420
   A57        1.93840   0.00000   0.00000  -0.00003  -0.00003   1.93837
   A58        1.98861  -0.00002   0.00002  -0.00016  -0.00014   1.98847
   A59        1.33855  -0.00001  -0.00009  -0.00028  -0.00037   1.33818
   A60        2.04337   0.00001   0.00001   0.00070   0.00072   2.04409
   A61        2.07513  -0.00002  -0.00035  -0.00154  -0.00189   2.07324
   A62        2.04856   0.00000   0.00000   0.00070   0.00070   2.04925
   A63        2.08258   0.00000   0.00037   0.00034   0.00071   2.08329
   A64        1.84961   0.00001   0.00002   0.00003   0.00006   1.84967
   A65        1.61641  -0.00001   0.00001  -0.00035  -0.00034   1.61607
   A66        2.13271   0.00000   0.00014  -0.00050  -0.00036   2.13235
   A67        1.86132   0.00000   0.00001  -0.00002  -0.00001   1.86130
   A68        3.00378   0.00003   0.00028   0.00085   0.00113   3.00491
   A69        2.95561   0.00004  -0.00045  -0.00077  -0.00122   2.95440
    D1        0.79777   0.00001  -0.00144  -0.00169  -0.00312   0.79464
    D2        2.99508   0.00003  -0.00114  -0.00150  -0.00264   2.99244
    D3       -1.28595   0.00001  -0.00134  -0.00174  -0.00309  -1.28903
    D4       -2.38110   0.00000  -0.00147  -0.00179  -0.00326  -2.38436
    D5       -0.18379   0.00002  -0.00118  -0.00160  -0.00278  -0.18656
    D6        1.81837  -0.00001  -0.00138  -0.00184  -0.00322   1.81515
    D7       -0.02790   0.00001  -0.00073  -0.00063  -0.00136  -0.02926
    D8       -3.13338   0.00002  -0.00069  -0.00053  -0.00122  -3.13460
    D9       -0.01935  -0.00002   0.00087  -0.00028   0.00060  -0.01875
   D10        3.08544  -0.00003   0.00084  -0.00037   0.00047   3.08591
   D11        3.12488   0.00001  -0.00041  -0.00129  -0.00169   3.12319
   D12        1.03361   0.00001  -0.00046  -0.00129  -0.00175   1.03187
   D13       -1.09440   0.00001  -0.00060  -0.00142  -0.00203  -1.09643
   D14        0.97507  -0.00001  -0.00060  -0.00133  -0.00192   0.97315
   D15       -1.11620  -0.00002  -0.00065  -0.00133  -0.00197  -1.11817
   D16        3.03897  -0.00001  -0.00079  -0.00146  -0.00226   3.03672
   D17       -1.11772   0.00000  -0.00051  -0.00129  -0.00181  -1.11953
   D18        3.07419   0.00000  -0.00056  -0.00129  -0.00186   3.07233
   D19        0.94618   0.00000  -0.00071  -0.00143  -0.00214   0.94403
   D20        2.46798  -0.00002   0.00062   0.00283   0.00344   2.47142
   D21       -1.75002  -0.00001   0.00067   0.00289   0.00355  -1.74647
   D22        0.28821  -0.00001   0.00086   0.00259   0.00345   0.29166
   D23       -1.60774  -0.00001   0.00086   0.00308   0.00394  -1.60380
   D24        0.45745   0.00000   0.00091   0.00314   0.00404   0.46149
   D25        2.49568   0.00000   0.00110   0.00285   0.00394   2.49963
   D26        0.49932   0.00000   0.00081   0.00310   0.00390   0.50322
   D27        2.56451   0.00001   0.00085   0.00316   0.00401   2.56852
   D28       -1.68044   0.00001   0.00104   0.00287   0.00391  -1.67653
   D29       -2.26684   0.00002   0.00365   0.00763   0.01129  -2.25556
   D30        1.91873   0.00001   0.00358   0.00762   0.01121   1.92994
   D31       -0.07688   0.00000   0.00340   0.00746   0.01086  -0.06602
   D32       -0.24673   0.00000  -0.00041  -0.00226  -0.00267  -0.24940
   D33       -1.94274  -0.00003  -0.00050  -0.00233  -0.00283  -1.94557
   D34        2.47238  -0.00003  -0.00050  -0.00224  -0.00274   2.46964
   D35        0.87935  -0.00002  -0.00048  -0.00158  -0.00205   0.87730
   D36       -2.42108   0.00004  -0.00017  -0.00226  -0.00243  -2.42351
   D37        2.16609   0.00000  -0.00026  -0.00233  -0.00259   2.16351
   D38        0.29803   0.00000  -0.00026  -0.00224  -0.00250   0.29553
   D39       -1.29500   0.00001  -0.00024  -0.00157  -0.00181  -1.29681
   D40        1.84437   0.00002  -0.00027  -0.00250  -0.00277   1.84160
   D41        0.14836  -0.00001  -0.00036  -0.00257  -0.00293   0.14543
   D42       -1.71970  -0.00001  -0.00036  -0.00248  -0.00284  -1.72255
   D43        2.97045   0.00000  -0.00034  -0.00181  -0.00215   2.96830
   D44       -0.10315   0.00000  -0.00366  -0.00707  -0.01072  -0.11387
   D45       -2.09610   0.00000  -0.00362  -0.00770  -0.01131  -2.10742
   D46        1.92800  -0.00001  -0.00328  -0.00683  -0.01011   1.91789
   D47        0.15096   0.00001  -0.00024   0.00144   0.00121   0.15217
   D48        1.83682   0.00000  -0.00030   0.00188   0.00157   1.83839
   D49       -1.46821   0.00001  -0.00019   0.00151   0.00133  -1.46688
   D50       -2.72013   0.00002  -0.00021   0.00283   0.00262  -2.71751
   D51       -2.55644   0.00002  -0.00011   0.00243   0.00231  -2.55413
   D52        1.63587   0.00000  -0.00012   0.00244   0.00232   1.63819
   D53       -0.39413   0.00000  -0.00019   0.00221   0.00201  -0.39211
   D54       -1.00613   0.00001  -0.00018   0.00232   0.00215  -1.00398
   D55       -3.09701  -0.00001  -0.00018   0.00233   0.00215  -3.09486
   D56        1.15618  -0.00001  -0.00025   0.00210   0.00185   1.15803
   D57        1.96771   0.00003  -0.00006   0.00196   0.00191   1.96962
   D58       -0.12316   0.00001  -0.00006   0.00197   0.00191  -0.12125
   D59       -2.15316   0.00001  -0.00013   0.00174   0.00161  -2.15155
   D60        0.28128   0.00001  -0.00015   0.00094   0.00079   0.28207
   D61       -1.80959  -0.00001  -0.00016   0.00095   0.00079  -1.80880
   D62        2.44359  -0.00002  -0.00023   0.00072   0.00049   2.44408
   D63        1.49490  -0.00002   0.00009  -0.00186  -0.00178   1.49312
   D64        2.59601  -0.00004   0.00002  -0.00127  -0.00126   2.59476
   D65       -1.96691  -0.00001   0.00010  -0.00113  -0.00104  -1.96794
   D66       -0.14609   0.00000   0.00011  -0.00147  -0.00136  -0.14745
   D67        1.25172   0.00001  -0.00011  -0.00075  -0.00086   1.25086
   D68       -2.90401   0.00000  -0.00007  -0.00068  -0.00075  -2.90475
   D69       -0.82014   0.00001  -0.00009  -0.00077  -0.00085  -0.82099
   D70       -1.86773   0.00001  -0.00012  -0.00100  -0.00112  -1.86885
   D71        0.25973   0.00001  -0.00008  -0.00093  -0.00101   0.25872
   D72        2.34360   0.00001  -0.00010  -0.00102  -0.00112   2.34248
   D73       -3.11049   0.00000  -0.00001  -0.00039  -0.00040  -3.11089
   D74        0.00891  -0.00001   0.00000  -0.00014  -0.00013   0.00878
   D75       -0.02777   0.00000  -0.00004   0.00175   0.00172  -0.02605
   D76        3.13766   0.00001  -0.00006   0.00149   0.00143   3.13909
   D77       -3.09591   0.00000   0.00016   0.00042   0.00057  -3.09533
   D78        1.09539   0.00001   0.00016   0.00045   0.00061   1.09601
   D79       -1.01537   0.00001   0.00015   0.00047   0.00063  -1.01474
   D80        1.10552   0.00000   0.00011   0.00033   0.00044   1.10595
   D81       -0.98637   0.00001   0.00011   0.00036   0.00048  -0.98589
   D82       -3.09713   0.00000   0.00011   0.00038   0.00049  -3.09664
   D83       -1.04199   0.00001   0.00013   0.00036   0.00050  -1.04150
   D84       -3.13388   0.00001   0.00014   0.00040   0.00054  -3.13334
   D85        1.03854   0.00001   0.00013   0.00042   0.00055   1.03909
   D86       -0.34752  -0.00001   0.00017  -0.00042  -0.00026  -0.34778
   D87        1.71076   0.00002   0.00019  -0.00027  -0.00007   1.71068
   D88       -2.50667   0.00001   0.00026  -0.00033  -0.00008  -2.50675
   D89        1.75661   0.00000   0.00022  -0.00025  -0.00004   1.75657
   D90       -2.46830   0.00002   0.00024  -0.00010   0.00015  -2.46815
   D91       -0.40254   0.00001   0.00031  -0.00016   0.00014  -0.40240
   D92       -2.39486  -0.00001   0.00019  -0.00027  -0.00008  -2.39494
   D93       -0.33658   0.00001   0.00022  -0.00012   0.00010  -0.33648
   D94        1.72918   0.00001   0.00028  -0.00018   0.00010   1.72928
   D95        0.12618   0.00000  -0.00008  -0.00190  -0.00198   0.12420
   D96        2.02408   0.00000  -0.00008  -0.00227  -0.00235   2.02173
   D97       -1.91212  -0.00002   0.00001  -0.00189  -0.00188  -1.91400
   D98       -0.01422  -0.00001   0.00001  -0.00226  -0.00225  -0.01647
   D99        2.17101   0.00001   0.00001  -0.00147  -0.00146   2.16955
   D100      -2.21427   0.00002   0.00001  -0.00184  -0.00184  -2.21611
   D101       0.45260   0.00001  -0.00112  -0.00547  -0.00659   0.44601
   D102       2.61524  -0.00001  -0.00118  -0.00554  -0.00672   2.60852
   D103      -1.57347  -0.00001  -0.00116  -0.00573  -0.00689  -1.58037
   D104      -0.19119  -0.00001   0.00178   0.00523   0.00701  -0.18418
   D105       1.79577   0.00000   0.00175   0.00588   0.00763   1.80340
   D106      -2.21389   0.00001   0.00222   0.00714   0.00937  -2.20453
         Item               Value     Threshold  Converged?
 Maximum Force            0.000061     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.017765     0.001800     NO 
 RMS     Displacement     0.003709     0.001200     NO 
 Predicted change in Energy=-2.681320D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  8 05:04:35 2021, MaxMem=  4294967296 cpu:        94.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.586694   -0.281695   -1.160005
      2          6           0       -2.747865    0.781329   -0.089282
      3          6           0       -4.065271    0.692848    0.673071
      4          1           0       -4.086329    1.473364    1.425261
      5          1           0       -4.170636   -0.269922    1.164078
      6          1           0       -4.924436    0.849626    0.028346
      7          7           0       -1.574533    0.711587    0.790605
      8          1           0       -2.706340    1.728082   -0.625284
      9          1           0       -1.280830    1.642830    1.070418
     10          1           0       -1.800852    0.203758    1.635610
     11          8           0       -3.574396   -0.540312   -1.971050
     12          1           0       -4.365190   -0.026237   -1.795059
     13          8           0       -1.536771   -0.882127   -1.311741
     14         29           0       -0.041074   -0.321295   -0.053436
     15         17           0       -0.089678   -2.281240    1.451852
     16          6           0        2.408545   -0.334852   -1.317056
     17          6           0        2.600826    0.847021   -0.402628
     18          6           0        2.584546    2.138331   -1.218164
     19          1           0        2.770365    2.978427   -0.557820
     20          1           0        1.622110    2.279191   -1.701602
     21          1           0        3.359188    2.119703   -1.975803
     22          7           0        1.523024    0.815877    0.593395
     23          1           0        3.570354    0.737710    0.074530
     24          1           0        1.860116    0.389627    1.455441
     25          1           0        1.213703    1.753607    0.824533
     26          8           0        3.425463   -0.609703   -2.079212
     27          1           0        3.232672   -1.355428   -2.658276
     28          8           0        1.365340   -0.971434   -1.355190
     29          8           0       -0.112610    3.216619    1.399530
     30          8           0        2.288815   -0.771997    2.942157
     31          1           0       -0.053787    3.535393    2.299559
     32          1           0        1.651235   -1.439732    2.661119
     33          1           0        3.132630   -1.213338    3.015898
     34          1           0       -0.220827    3.993239    0.851664
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517380   0.000000
     3  C    2.548743   1.524653   0.000000
     4  H    3.465940   2.136408   1.084177   0.000000
     5  H    2.812538   2.168021   1.085871   1.764758   0.000000
     6  H    2.856063   2.180816   1.085548   1.744376   1.763941
     7  N    2.411630   1.468255   2.493580   2.700409   2.800463
     8  H    2.083133   1.088745   2.145723   2.484751   3.055814
     9  H    3.222400   2.058951   2.968747   2.832923   3.466752
    10  H    2.944262   2.050774   2.508642   2.622890   2.462233
    11  O    1.303929   2.443550   2.958550   3.981444   3.202755
    12  H    1.905675   2.485473   2.588185   3.563289   2.975521
    13  O    1.218967   2.393374   3.579572   4.420381   3.666295
    14  Cu   2.776012   2.922975   4.213129   4.665986   4.305608
    15  Cl   4.129778   4.338246   5.025638   5.483701   4.558775
    16  C    4.997990   5.416812   6.850333   7.278278   7.031775
    17  C    5.362647   5.358265   6.754091   6.960713   7.039519
    18  C    5.709784   5.616978   7.063020   7.206279   7.556934
    19  H    6.299930   5.957990   7.311969   7.294661   7.854566
    20  H    4.956359   4.892837   6.364107   6.558422   6.947374
    21  H    6.464190   6.530414   8.010933   8.211012   8.501024
    22  N    4.600963   4.325244   5.590216   5.708688   5.824294
    23  H    6.361800   6.320493   7.659179   7.809638   7.881964
    24  H    5.202437   4.875766   5.984502   6.044469   6.073703
    25  H    4.745932   4.180240   5.386624   5.341325   5.762037
    26  O    6.090859   6.633610   8.085963   8.546784   8.266505
    27  H    6.104322   6.850714   8.279691   8.845627   8.402243
    28  O    4.016517   4.646844   6.031186   6.590041   6.122569
    29  O    4.991043   3.884813   4.745597   4.339359   5.355276
    30  O    6.390518   6.080344   6.904269   6.927126   6.718493
    31  H    5.740588   4.533154   5.178564   4.612781   5.719981
    32  H    5.822549   5.643571   6.417061   6.552336   6.124032
    33  H    7.142604   6.942698   7.805906   7.865231   7.593219
    34  H    5.283863   4.193766   5.069934   4.649827   5.820064
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438305   0.000000
     8  H    2.473634   2.078218   0.000000
     9  H    3.871815   1.015760   2.216925   0.000000
    10  H    3.571725   1.011506   2.873172   1.631193   0.000000
    11  O    2.784262   3.632277   2.776728   4.390567   4.087431
    12  H    2.098737   3.875282   2.682870   4.528799   4.289314
    13  O    4.033742   2.638411   2.941480   3.480746   3.152104
    14  Cu   5.022446   2.032424   3.410366   2.580277   2.495070
    15  Cl   5.933260   3.405739   5.218820   4.118574   3.022763
    16  C    7.548887   4.626249   5.558443   4.818998   5.169851
    17  C    7.537593   4.344626   5.384409   4.227343   4.893155
    18  C    7.720062   4.834118   5.339783   4.519321   5.578379
    19  H    8.005333   5.082810   5.618026   4.565870   5.779788
    20  H    6.920523   4.345918   4.494180   4.064002   5.211629
    21  H    8.616736   5.829015   6.226387   5.571054   6.583249
    22  N    6.472260   3.105580   4.494977   2.961925   3.536813
    23  H    8.495652   5.194546   6.392767   5.034384   5.618890
    24  H    6.948262   3.513187   5.193593   3.403572   3.670109
    25  H    6.255226   2.976780   4.179636   2.509069   3.485315
    26  O    8.734544   5.914527   6.721470   6.094528   6.463435
    27  H    8.866713   6.267101   6.993780   6.577569   6.797417
    28  O    6.692660   4.009969   4.939506   4.440739   4.511178
    29  O    5.535022   2.963645   3.611516   1.987427   3.461680
    30  O    7.946757   4.664296   6.627866   4.698634   4.402788
    31  H    6.007909   3.544501   4.342478   2.568699   3.820059
    32  H    7.443930   4.304948   6.310622   4.541973   3.958489
    33  H    8.837285   5.551095   7.483564   5.605463   5.315318
    34  H    5.717001   3.550421   3.672886   2.587641   4.179859
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959480   0.000000
    13  O    2.168742   2.994344   0.000000
    14  Cu   4.026111   4.671004   2.033463   0.000000
    15  Cl   5.185590   5.823012   3.418924   2.471768   0.000000
    16  C    6.022084   6.797588   3.983096   2.756366   4.206707
    17  C    6.520583   7.157291   4.575603   2.909731   4.523706
    18  C    6.758293   7.301848   5.110497   3.781565   5.814900
    19  H    7.391532   7.840594   5.832984   4.364260   6.315277
    20  H    5.918266   6.416501   4.486029   3.499309   5.802760
    21  H    7.426324   8.018961   5.781210   4.606056   6.558338
    22  N    5.865093   6.409752   3.984358   2.039106   3.595815
    23  H    7.540901   8.188518   5.534288   3.765671   4.940334
    24  H    6.491498   7.035135   4.562181   2.529159   3.306847
    25  H    6.000270   6.415150   4.367593   2.578859   4.286294
    26  O    7.001038   7.817637   5.028618   4.025398   5.255346
    27  H    6.890056   7.761404   4.978429   4.309529   5.365472
    28  O    4.996612   5.824590   2.903810   2.023671   3.422302
    29  O    6.120400   6.229442   5.116537   3.825319   5.498156
    30  O    7.653137   8.202021   5.722139   3.821661   3.186855
    31  H    6.873438   6.931038   5.895355   4.517830   5.878189
    32  H    7.040821   7.619243   5.124248   3.388749   2.280623
    33  H    8.384915   8.987314   6.375066   4.504326   3.737636
    34  H    6.306127   6.351148   5.493745   4.412111   6.304483
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506643   0.000000
    18  C    2.481409   1.527366   0.000000
    19  H    3.418359   2.143764   1.084595   0.000000
    20  H    2.756734   2.167102   1.086203   1.765124   0.000000
    21  H    2.713395   2.160952   1.083713   1.759204   1.765804
    22  N    2.399614   1.467887   2.481424   2.749142   2.723623
    23  H    2.106348   1.086100   2.145837   2.461841   3.053926
    24  H    2.917599   2.051897   3.275810   3.403477   3.687007
    25  H    3.221135   2.062022   2.489947   2.415426   2.612354
    26  O    1.300211   2.369178   3.000040   3.952021   3.426424
    27  H    1.876068   3.215269   3.834102   4.838176   4.088960
    28  O    1.222688   2.395950   3.343034   4.267470   3.279100
    29  O    5.133129   4.028090   3.910202   3.492779   3.674922
    30  O    4.283261   3.729096   5.085837   5.152418   5.596316
    31  H    5.841385   4.645011   4.613779   4.055941   4.516189
    32  H    4.197636   3.939226   5.359332   5.579798   5.732763
    33  H    4.480014   4.026687   5.427832   5.520289   6.060878
    34  H    5.509022   4.408363   3.949049   3.458861   3.585184
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416467   0.000000
    23  H    2.481605   2.113503   0.000000
    24  H    4.124781   1.019040   2.225531   0.000000
    25  H    3.546691   1.014121   2.673641   1.635951   0.000000
    26  O    2.732169   3.576924   2.544626   3.992837   4.348432
    27  H    3.543771   4.267415   3.458827   4.674590   5.086481
    28  O    3.730378   2.648835   3.134862   3.161794   3.492855
    29  O    4.964825   3.014750   4.633017   3.447704   2.056729
    30  O    5.804650   2.936743   3.484945   1.934807   3.466825
    31  H    5.650779   3.576743   5.090401   3.777751   2.637611
    32  H    6.089970   3.062628   3.887764   2.200874   3.709703
    33  H    6.006461   3.546416   3.556661   2.573677   4.157779
    34  H    4.931655   3.633641   5.057219   4.204865   2.659805
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963633   0.000000
    28  O    2.213406   2.309202   0.000000
    29  O    6.265809   6.968523   5.226147   0.000000
    30  O    5.150966   5.709300   4.399974   4.904651   0.000000
    31  H    6.961368   7.700718   5.973491   0.956623   4.945132
    32  H    5.129091   5.550136   4.053613   5.136571   0.965070
    33  H    5.139092   5.676834   4.721042   5.724400   0.955114
    34  H    6.562968   7.270115   5.659868   0.956560   5.777191
                   31         32         33         34
    31  H    0.000000
    32  H    5.271593   0.000000
    33  H    5.763406   1.540017   0.000000
    34  H    1.527718   6.024609   6.560337   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.69D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.584811   -0.283967   -1.160421
      2          6           0       -2.746942    0.775682   -0.086502
      3          6           0       -4.064276    0.683727    0.675565
      4          1           0       -4.086038    1.461954    1.430103
      5          1           0       -4.168784   -0.280612    1.163668
      6          1           0       -4.923574    0.841678    0.031304
      7          7           0       -1.573557    0.704339    0.793185
      8          1           0       -2.706259    1.724082   -0.619649
      9          1           0       -1.280689    1.634996    1.075806
     10          1           0       -1.799429    0.193764    1.636653
     11          8           0       -3.572273   -0.541023   -1.972253
     12          1           0       -4.363528   -0.028187   -1.794724
     13          8           0       -1.534350   -0.883000   -1.313952
     14         29           0       -0.039167   -0.324624   -0.053946
     15         17           0       -0.086032   -2.289138    1.445430
     16          6           0        2.410475   -0.332185   -1.317571
     17          6           0        2.601691    0.847099   -0.399584
     18          6           0        2.584264    2.140846   -1.211227
     19          1           0        2.769326    2.979115   -0.548352
     20          1           0        1.621707    2.282301   -1.694250
     21          1           0        3.358930    2.125193   -1.968909
     22          7           0        1.523907    0.811991    0.596328
     23          1           0        3.571312    0.737218    0.077254
     24          1           0        1.861373    0.383448    1.457089
     25          1           0        1.213747    1.748744    0.830286
     26          8           0        3.427646   -0.603829   -2.080540
     27          1           0        3.235527   -1.347977   -2.661850
     28          8           0        1.367840   -0.969581   -1.357635
     29          8           0       -0.113880    3.208831    1.409672
     30          8           0        2.291096   -0.782267    2.940304
     31          1           0       -0.055350    3.524944    2.310657
     32          1           0        1.654116   -1.449721    2.657248
     33          1           0        3.135305   -1.223073    3.012725
     34          1           0       -0.222785    3.987001    0.864147
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4517426      0.2635907      0.2617797
 Leave Link  202 at Tue Jun  8 05:04:35 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.8440834032 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2663
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.30D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.65%
 GePol: Cavity surface area                          =    351.600 Ang**2
 GePol: Cavity volume                                =    360.618 Ang**3
 Leave Link  301 at Tue Jun  8 05:04:35 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.30D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.78D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  8 05:04:41 2021, MaxMem=  4294967296 cpu:        74.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  8 05:04:42 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999865   -0.016423   -0.000377   -0.000302 Ang=  -1.88 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Leave Link  401 at Tue Jun  8 05:04:59 2021, MaxMem=  4294967296 cpu:       248.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21274707.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2642.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.12D-15 for   2374   1457.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2642.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.06D-09 for   1713   1698.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.12D-14 for    330.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.88D-15 for   1714    822.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   1150.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.44D-16 for   2661    146.
 E= -2900.40876402079    
 DIIS: error= 2.13D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40876402079     IErMin= 1 ErrMin= 2.13D-04
 ErrMax= 2.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.35D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=1.70D-04 MaxDP=2.24D-02              OVMax= 9.08D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.11D-04    CP:  9.98D-01
 E= -2900.40879398624     Delta-E=       -0.000029965453 Rises=F Damp=F
 DIIS: error= 1.82D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40879398624     IErMin= 2 ErrMin= 1.82D-05
 ErrMax= 1.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 1.35D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.719D-01 0.107D+01
 Coeff:     -0.719D-01 0.107D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.36D-05 MaxDP=4.62D-03 DE=-3.00D-05 OVMax= 1.91D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  9.98D-01  1.13D+00
 E= -2900.40879507196     Delta-E=       -0.000001085717 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40879507196     IErMin= 3 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-07 BMatP= 2.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.312D-01 0.317D+00 0.714D+00
 Coeff:     -0.312D-01 0.317D+00 0.714D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.31D-06 MaxDP=1.68D-03 DE=-1.09D-06 OVMax= 1.08D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.89D-06    CP:  9.98D-01  1.12D+00  8.08D-01
 E= -2900.40879516988     Delta-E=       -0.000000097921 Rises=F Damp=F
 DIIS: error= 6.24D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40879516988     IErMin= 4 ErrMin= 6.24D-06
 ErrMax= 6.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 5.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-03-0.809D-01 0.365D+00 0.716D+00
 Coeff:      0.228D-03-0.809D-01 0.365D+00 0.716D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.99D-06 MaxDP=4.31D-04 DE=-9.79D-08 OVMax= 4.93D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.89D-06    CP:  9.98D-01  1.13D+00  9.27D-01  1.05D+00
 E= -2900.40879521349     Delta-E=       -0.000000043612 Rises=F Damp=F
 DIIS: error= 9.37D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40879521349     IErMin= 5 ErrMin= 9.37D-07
 ErrMax= 9.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-09 BMatP= 2.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-02-0.454D-01 0.128D+00 0.297D+00 0.619D+00
 Coeff:      0.114D-02-0.454D-01 0.128D+00 0.297D+00 0.619D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.47D-04 DE=-4.36D-08 OVMax= 1.26D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.76D-07    CP:  9.98D-01  1.13D+00  9.43D-01  1.03D+00  8.39D-01
 E= -2900.40879521592     Delta-E=       -0.000000002429 Rises=F Damp=F
 DIIS: error= 9.53D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40879521592     IErMin= 5 ErrMin= 9.37D-07
 ErrMax= 9.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 8.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.387D-03-0.649D-03-0.274D-01-0.382D-01 0.212D+00 0.853D+00
 Coeff:      0.387D-03-0.649D-03-0.274D-01-0.382D-01 0.212D+00 0.853D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.17D-07 MaxDP=1.11D-04 DE=-2.43D-09 OVMax= 1.79D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.27D-07    CP:  9.98D-01  1.13D+00  9.49D-01  1.06D+00  9.89D-01
                    CP:  1.25D+00
 E= -2900.40879521763     Delta-E=       -0.000000001713 Rises=F Damp=F
 DIIS: error= 8.47D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40879521763     IErMin= 7 ErrMin= 8.47D-07
 ErrMax= 8.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-10 BMatP= 1.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-03 0.959D-02-0.333D-01-0.713D-01-0.730D-01 0.216D+00
 Coeff-Com:  0.952D+00
 Coeff:     -0.146D-03 0.959D-02-0.333D-01-0.713D-01-0.730D-01 0.216D+00
 Coeff:      0.952D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.38D-07 MaxDP=8.14D-05 DE=-1.71D-09 OVMax= 1.90D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.07D-07    CP:  9.98D-01  1.13D+00  9.47D-01  1.07D+00  1.01D+00
                    CP:  1.48D+00  1.27D+00
 E= -2900.40879521898     Delta-E=       -0.000000001345 Rises=F Damp=F
 DIIS: error= 7.95D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40879521898     IErMin= 8 ErrMin= 7.95D-07
 ErrMax= 7.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-10 BMatP= 7.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-03 0.258D-02 0.222D-02-0.292D-02-0.967D-01-0.251D+00
 Coeff-Com:  0.257D+00 0.109D+01
 Coeff:     -0.171D-03 0.258D-02 0.222D-02-0.292D-02-0.967D-01-0.251D+00
 Coeff:      0.257D+00 0.109D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.74D-07 MaxDP=4.52D-05 DE=-1.35D-09 OVMax= 2.23D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.72D-07    CP:  9.98D-01  1.13D+00  9.50D-01  1.07D+00  1.04D+00
                    CP:  1.57D+00  2.07D+00  1.85D+00
 E= -2900.40879522011     Delta-E=       -0.000000001131 Rises=F Damp=F
 DIIS: error= 6.80D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40879522011     IErMin= 9 ErrMin= 6.80D-07
 ErrMax= 6.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 5.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.603D-04-0.104D-01 0.431D-01 0.880D-01 0.368D-01-0.423D+00
 Coeff-Com: -0.120D+01 0.788D+00 0.167D+01
 Coeff:      0.603D-04-0.104D-01 0.431D-01 0.880D-01 0.368D-01-0.423D+00
 Coeff:     -0.120D+01 0.788D+00 0.167D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.65D-07 MaxDP=9.89D-05 DE=-1.13D-09 OVMax= 5.06D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.16D-07    CP:  9.98D-01  1.13D+00  9.63D-01  1.05D+00  1.01D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  1.72D+00
 E= -2900.40879522239     Delta-E=       -0.000000002285 Rises=F Damp=F
 DIIS: error= 4.30D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40879522239     IErMin=10 ErrMin= 4.30D-07
 ErrMax= 4.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 4.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-03-0.102D-01 0.293D-01 0.666D-01 0.112D+00-0.734D-01
 Coeff-Com: -0.107D+01-0.446D+00 0.114D+01 0.125D+01
 Coeff:      0.215D-03-0.102D-01 0.293D-01 0.666D-01 0.112D+00-0.734D-01
 Coeff:     -0.107D+01-0.446D+00 0.114D+01 0.125D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.12D-04 DE=-2.28D-09 OVMax= 5.63D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.63D-07    CP:  9.98D-01  1.13D+00  9.73D-01  1.04D+00  1.02D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40879522363     Delta-E=       -0.000000001231 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40879522363     IErMin=11 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 1.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.381D-04 0.358D-03-0.512D-02-0.855D-02 0.200D-01 0.105D+00
 Coeff-Com:  0.678D-01-0.376D+00-0.142D+00 0.305D+00 0.103D+01
 Coeff:      0.381D-04 0.358D-03-0.512D-02-0.855D-02 0.200D-01 0.105D+00
 Coeff:      0.678D-01-0.376D+00-0.142D+00 0.305D+00 0.103D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.61D-07 MaxDP=3.86D-05 DE=-1.23D-09 OVMax= 1.95D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.05D-07    CP:  9.98D-01  1.13D+00  9.76D-01  1.04D+00  1.02D+00
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.35D+00
 E= -2900.40879522357     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 7.87D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2900.40879522363     IErMin=12 ErrMin= 7.87D-08
 ErrMax= 7.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-12 BMatP= 2.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-04 0.152D-02-0.569D-02-0.119D-01-0.857D-02 0.471D-01
 Coeff-Com:  0.170D+00-0.672D-01-0.214D+00-0.639D-01 0.378D+00 0.775D+00
 Coeff:     -0.155D-04 0.152D-02-0.569D-02-0.119D-01-0.857D-02 0.471D-01
 Coeff:      0.170D+00-0.672D-01-0.214D+00-0.639D-01 0.378D+00 0.775D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.01D-08 MaxDP=6.91D-06 DE= 6.00D-11 OVMax= 3.88D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.53D-08    CP:  9.98D-01  1.13D+00  9.76D-01  1.04D+00  1.03D+00
                    CP:  2.53D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00  1.15D+00
 E= -2900.40879522373     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 6.74D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2900.40879522373     IErMin=13 ErrMin= 6.74D-08
 ErrMax= 6.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 7.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.990D-05 0.199D-03 0.706D-05-0.422D-03-0.542D-02-0.114D-01
 Coeff-Com:  0.150D-01 0.610D-01-0.884D-02-0.709D-01-0.132D+00 0.143D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.990D-05 0.199D-03 0.706D-05-0.422D-03-0.542D-02-0.114D-01
 Coeff:      0.150D-01 0.610D-01-0.884D-02-0.709D-01-0.132D+00 0.143D+00
 Coeff:      0.101D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.67D-08 MaxDP=3.89D-06 DE=-1.63D-10 OVMax= 1.87D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  9.98D-01  1.13D+00  9.77D-01  1.05D+00  1.04D+00
                    CP:  2.55D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00  1.20D+00  1.67D+00
 E= -2900.40879522381     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 6.02D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40879522381     IErMin=14 ErrMin= 6.02D-08
 ErrMax= 6.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 3.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.775D-05-0.956D-03 0.378D-02 0.775D-02 0.383D-02-0.346D-01
 Coeff-Com: -0.106D+00 0.560D-01 0.146D+00 0.173D-01-0.278D+00-0.475D+00
 Coeff-Com:  0.258D+00 0.140D+01
 Coeff:      0.775D-05-0.956D-03 0.378D-02 0.775D-02 0.383D-02-0.346D-01
 Coeff:     -0.106D+00 0.560D-01 0.146D+00 0.173D-01-0.278D+00-0.475D+00
 Coeff:      0.258D+00 0.140D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.88D-08 MaxDP=5.57D-06 DE=-8.28D-11 OVMax= 2.49D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  9.98D-01  1.13D+00  9.76D-01  1.05D+00  1.04D+00
                    CP:  2.55D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00  1.27D+00  2.33D+00  2.21D+00
 E= -2900.40879522385     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 4.89D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40879522385     IErMin=15 ErrMin= 4.89D-08
 ErrMax= 4.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 2.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-04-0.731D-03 0.200D-02 0.458D-02 0.793D-02-0.502D-02
 Coeff-Com: -0.747D-01-0.402D-01 0.926D-01 0.873D-01-0.685D-02-0.422D+00
 Coeff-Com: -0.967D+00 0.773D+00 0.155D+01
 Coeff:      0.149D-04-0.731D-03 0.200D-02 0.458D-02 0.793D-02-0.502D-02
 Coeff:     -0.747D-01-0.402D-01 0.926D-01 0.873D-01-0.685D-02-0.422D+00
 Coeff:     -0.967D+00 0.773D+00 0.155D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.82D-08 MaxDP=9.69D-06 DE=-4.27D-11 OVMax= 3.92D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.35D-08    CP:  9.98D-01  1.13D+00  9.76D-01  1.05D+00  1.06D+00
                    CP:  2.57D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00  1.38D+00  3.00D+00  3.00D+00  2.32D+00
 E= -2900.40879522368     Delta-E=        0.000000000172 Rises=F Damp=F
 DIIS: error= 2.95D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2900.40879522385     IErMin=16 ErrMin= 2.95D-08
 ErrMax= 2.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-13 BMatP= 1.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-05 0.636D-03-0.284D-02-0.562D-02-0.679D-03 0.328D-01
 Coeff-Com:  0.705D-01-0.669D-01-0.108D+00 0.225D-01 0.263D+00 0.287D+00
 Coeff-Com: -0.650D+00-0.994D+00 0.612D+00 0.154D+01
 Coeff:     -0.158D-05 0.636D-03-0.284D-02-0.562D-02-0.679D-03 0.328D-01
 Coeff:      0.705D-01-0.669D-01-0.108D+00 0.225D-01 0.263D+00 0.287D+00
 Coeff:     -0.650D+00-0.994D+00 0.612D+00 0.154D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.02D-08 MaxDP=8.38D-06 DE= 1.72D-10 OVMax= 4.28D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  9.98D-01  1.13D+00  9.77D-01  1.06D+00  1.08D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  1.49D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.91D+00
 E= -2900.40879522381     Delta-E=       -0.000000000127 Rises=F Damp=F
 DIIS: error= 7.79D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2900.40879522385     IErMin=17 ErrMin= 7.79D-09
 ErrMax= 7.79D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-13 BMatP= 7.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.311D-05 0.323D-03-0.122D-02-0.249D-02-0.161D-02 0.108D-01
 Coeff-Com:  0.337D-01-0.127D-01-0.486D-01-0.875D-02 0.804D-01 0.162D+00
 Coeff-Com: -0.213D-01-0.430D+00-0.955D-01 0.450D+00 0.885D+00
 Coeff:     -0.311D-05 0.323D-03-0.122D-02-0.249D-02-0.161D-02 0.108D-01
 Coeff:      0.337D-01-0.127D-01-0.486D-01-0.875D-02 0.804D-01 0.162D+00
 Coeff:     -0.213D-01-0.430D+00-0.955D-01 0.450D+00 0.885D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.58D-08 MaxDP=1.95D-06 DE=-1.27D-10 OVMax= 8.06D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.59D-09    CP:  9.98D-01  1.13D+00  9.76D-01  1.06D+00  1.08D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  1.51D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.16D+00
 E= -2900.40879522388     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 3.43D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2900.40879522388     IErMin=18 ErrMin= 3.43D-09
 ErrMax= 3.43D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-14 BMatP= 1.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.394D-06-0.607D-04 0.318D-03 0.626D-03-0.259D-03-0.455D-02
 Coeff-Com: -0.702D-02 0.112D-01 0.122D-01-0.742D-02-0.367D-01-0.253D-01
 Coeff-Com:  0.132D+00 0.114D+00-0.150D+00-0.224D+00 0.198D+00 0.987D+00
 Coeff:     -0.394D-06-0.607D-04 0.318D-03 0.626D-03-0.259D-03-0.455D-02
 Coeff:     -0.702D-02 0.112D-01 0.122D-01-0.742D-02-0.367D-01-0.253D-01
 Coeff:      0.132D+00 0.114D+00-0.150D+00-0.224D+00 0.198D+00 0.987D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.72D-09 MaxDP=9.28D-07 DE=-7.55D-11 OVMax= 2.29D-07

 Error on total polarization charges =  0.01490
 SCF Done:  E(UBHandHLYP) =  -2900.40879522     A.U. after   18 cycles
            NFock= 18  Conv=0.57D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890802022018D+03 PE=-1.074468215213D+04 EE= 3.014627251489D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Tue Jun  8 05:09:16 2021, MaxMem=  4294967296 cpu:      4010.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13318928D+03


 **** Warning!!: The largest beta MO coefficient is  0.13308300D+03

 Leave Link  801 at Tue Jun  8 05:09:16 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  8 05:09:20 2021, MaxMem=  4294967296 cpu:        48.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  8 05:09:20 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  8 05:16:43 2021, MaxMem=  4294967296 cpu:      6925.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.80D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.51D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 7.03D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.01D-03 3.96D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.21D-05 5.50D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.77D-07 4.09D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.20D-09 2.49D-06.
     34 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.60D-11 2.00D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.20D-13 1.67D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 4.55D-15 3.39D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 2.64D-15 4.55D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  8 05:48:24 2021, MaxMem=  4294967296 cpu:     30354.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Tue Jun  8 05:48:38 2021, MaxMem=  4294967296 cpu:       217.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  8 05:48:38 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  8 05:53:56 2021, MaxMem=  4294967296 cpu:      5031.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.50777584D-01 6.19364030D+00-1.10584067D+00
 Polarizability= 1.96022862D+02 1.01038625D-01 1.67922293D+02
                -2.19425998D+00 2.10085181D+00 1.63366045D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002702   -0.000048023   -0.000078772
      2        6          -0.000064025    0.000084559   -0.000054067
      3        6           0.000004788    0.000025500   -0.000033077
      4        1           0.000000463    0.000006742   -0.000009628
      5        1           0.000026468    0.000014219    0.000019636
      6        1           0.000014198    0.000075420   -0.000034926
      7        7           0.000015430    0.000036191   -0.000036859
      8        1          -0.000043666    0.000031869    0.000027882
      9        1          -0.000008897    0.000020256   -0.000051789
     10        1          -0.000018583    0.000007290   -0.000009175
     11        8          -0.000008261   -0.000044518    0.000019059
     12        1           0.000042616   -0.000124830    0.000099230
     13        8           0.000000359   -0.000046664    0.000002841
     14       29           0.000070908    0.000147432    0.000060076
     15       17          -0.000019605   -0.000030202   -0.000002279
     16        6           0.000068581    0.000028620    0.000021394
     17        6          -0.000002314   -0.000032038   -0.000003612
     18        6          -0.000012826   -0.000012979   -0.000010896
     19        1           0.000004142   -0.000033001    0.000004000
     20        1           0.000051431   -0.000080210   -0.000011720
     21        1           0.000014261   -0.000013837    0.000004415
     22        7          -0.000053485    0.000047055   -0.000071080
     23        1           0.000000816   -0.000023504    0.000017748
     24        1           0.000025609   -0.000005198   -0.000022345
     25        1          -0.000012860    0.000015880    0.000023227
     26        8           0.000006418   -0.000009880    0.000030284
     27        1          -0.000004826   -0.000025193   -0.000001899
     28        8          -0.000063693   -0.000031910    0.000044771
     29        8          -0.000000522   -0.000000534    0.000011905
     30        8          -0.000024770    0.000013267    0.000027685
     31        1          -0.000007668   -0.000007622   -0.000028410
     32        1          -0.000011534   -0.000003470    0.000018870
     33        1          -0.000014714    0.000005406    0.000011316
     34        1           0.000023060    0.000013907    0.000016197
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000147432 RMS     0.000038529
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  8 05:53:56 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000150407 RMS     0.000039576
 Search for a local minimum.
 Step number  16 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .39576D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.30D-05 DEPred=-2.68D-07 R=-1.60D+02
 Trust test=-1.60D+02 RLast= 3.82D-02 DXMaxT set to 5.00D-02
 ITU= -1  1 -1  0  0  1  1 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00010   0.00036   0.00080   0.00194   0.00206
     Eigenvalues ---    0.00275   0.00318   0.00331   0.00348   0.00352
     Eigenvalues ---    0.00403   0.00429   0.00518   0.00574   0.00647
     Eigenvalues ---    0.00817   0.00920   0.01071   0.01100   0.01196
     Eigenvalues ---    0.01292   0.01426   0.01506   0.01737   0.01893
     Eigenvalues ---    0.02253   0.02528   0.02887   0.03020   0.03197
     Eigenvalues ---    0.03294   0.03421   0.03580   0.03901   0.04055
     Eigenvalues ---    0.04111   0.04564   0.04598   0.04772   0.04806
     Eigenvalues ---    0.04852   0.04893   0.04951   0.05339   0.05584
     Eigenvalues ---    0.05776   0.06017   0.06786   0.07505   0.07642
     Eigenvalues ---    0.08411   0.08627   0.11771   0.12339   0.12740
     Eigenvalues ---    0.13303   0.13764   0.15727   0.16006   0.16276
     Eigenvalues ---    0.17043   0.17086   0.17846   0.20176   0.21083
     Eigenvalues ---    0.23697   0.25122   0.27298   0.28704   0.29930
     Eigenvalues ---    0.31171   0.31731   0.33668   0.34076   0.36021
     Eigenvalues ---    0.36035   0.36070   0.36284   0.36307   0.36504
     Eigenvalues ---    0.36975   0.37100   0.42077   0.45695   0.45767
     Eigenvalues ---    0.47149   0.50547   0.51122   0.52237   0.55162
     Eigenvalues ---    0.56229   0.57200   0.57896   0.58107   0.78738
     Eigenvalues ---    0.82131
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-1.81939126D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.95D-04 SmlDif=  1.00D-05
 RMS Error=  0.3377608754D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.58959    0.80823   -0.53514    0.14863   -0.01131
 Iteration  1 RMS(Cart)=  0.00211209 RMS(Int)=  0.00000285
 Iteration  2 RMS(Cart)=  0.00000311 RMS(Int)=  0.00000155
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000155
 ITry= 1 IFail=0 DXMaxC= 1.10D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86743   0.00011   0.00005  -0.00001   0.00004   2.86747
    R2        2.46407  -0.00007  -0.00001  -0.00001  -0.00002   2.46405
    R3        2.30351  -0.00002  -0.00002   0.00003   0.00001   2.30352
    R4        2.88118  -0.00006  -0.00001   0.00002   0.00001   2.88118
    R5        2.77460   0.00004   0.00004  -0.00003   0.00001   2.77461
    R6        2.05743   0.00001   0.00000  -0.00001  -0.00002   2.05741
    R7        2.04880   0.00000   0.00000   0.00000   0.00000   2.04880
    R8        2.05200   0.00001   0.00000   0.00001   0.00001   2.05201
    R9        2.05139   0.00001  -0.00001   0.00000   0.00000   2.05139
   R10        1.91951   0.00000  -0.00001   0.00000  -0.00001   1.91950
   R11        1.91147   0.00000   0.00000   0.00000  -0.00001   1.91146
   R12        3.84072   0.00003   0.00002   0.00005   0.00007   3.84079
   R13        3.75569   0.00000   0.00039  -0.00013   0.00026   3.75595
   R14        1.81315  -0.00008   0.00000   0.00000   0.00000   1.81315
   R15        3.84269   0.00000   0.00002  -0.00044  -0.00042   3.84226
   R16        4.67097   0.00002   0.00052   0.00025   0.00077   4.67174
   R17        3.85335  -0.00007  -0.00007  -0.00037  -0.00044   3.85291
   R18        3.82418  -0.00001  -0.00031   0.00023  -0.00008   3.82411
   R19        2.84714  -0.00004  -0.00001   0.00000  -0.00001   2.84713
   R20        2.45704   0.00000  -0.00002   0.00000  -0.00001   2.45703
   R21        2.31055   0.00006   0.00001   0.00001   0.00002   2.31057
   R22        2.88630  -0.00007   0.00001  -0.00001   0.00000   2.88630
   R23        2.77390   0.00000   0.00002  -0.00004  -0.00003   2.77388
   R24        2.05243   0.00001   0.00001  -0.00001   0.00000   2.05243
   R25        2.04959  -0.00001  -0.00001   0.00002   0.00001   2.04960
   R26        2.05263  -0.00005   0.00000  -0.00002  -0.00002   2.05261
   R27        2.04792   0.00000   0.00000   0.00000   0.00000   2.04792
   R28        1.92571   0.00000   0.00001   0.00002   0.00003   1.92573
   R29        1.91641   0.00002   0.00000   0.00001   0.00001   1.91642
   R30        3.65626   0.00002  -0.00026  -0.00058  -0.00083   3.65542
   R31        3.88665   0.00000  -0.00017  -0.00057  -0.00074   3.88591
   R32        1.82100   0.00001   0.00001  -0.00001   0.00000   1.82100
   R33        1.80776  -0.00001  -0.00001   0.00000   0.00000   1.80775
   R34        1.80764  -0.00002  -0.00001   0.00001   0.00000   1.80763
   R35        1.82372   0.00001   0.00002  -0.00001   0.00001   1.82372
   R36        1.80490   0.00000   0.00000   0.00000   0.00000   1.80491
    A1        2.09139   0.00004   0.00000   0.00006   0.00007   2.09146
    A2        2.12281   0.00000   0.00001  -0.00002  -0.00002   2.12280
    A3        2.06839  -0.00004  -0.00002  -0.00003  -0.00005   2.06834
    A4        1.98663   0.00005   0.00005  -0.00006  -0.00001   1.98662
    A5        1.88043  -0.00006   0.00000  -0.00002  -0.00003   1.88040
    A6        1.83149   0.00005   0.00004   0.00004   0.00008   1.83157
    A7        1.96937  -0.00003  -0.00014   0.00007  -0.00006   1.96930
    A8        1.90666  -0.00007   0.00001   0.00002   0.00003   1.90669
    A9        1.88163   0.00007   0.00005  -0.00004   0.00001   1.88164
   A10        1.89854   0.00000  -0.00002   0.00000  -0.00002   1.89852
   A11        1.94056  -0.00001  -0.00004   0.00003  -0.00001   1.94055
   A12        1.95900  -0.00004   0.00006  -0.00001   0.00004   1.95904
   A13        1.89938   0.00000  -0.00004   0.00001  -0.00003   1.89935
   A14        1.86785   0.00000   0.00000  -0.00002  -0.00001   1.86784
   A15        1.89632   0.00005   0.00003   0.00000   0.00002   1.89635
   A16        1.93115   0.00007   0.00002   0.00012   0.00013   1.93128
   A17        1.92375  -0.00006  -0.00008   0.00004  -0.00004   1.92372
   A18        1.95866   0.00003   0.00018  -0.00010   0.00007   1.95873
   A19        1.87009  -0.00003  -0.00004  -0.00004  -0.00008   1.87001
   A20        1.94138  -0.00004   0.00000   0.00004   0.00004   1.94142
   A21        1.83444   0.00001  -0.00010  -0.00006  -0.00016   1.83428
   A22        2.79804   0.00003  -0.00040  -0.00018  -0.00057   2.79747
   A23        1.98663  -0.00008  -0.00002   0.00006   0.00004   1.98667
   A24        2.00497   0.00003   0.00012   0.00004   0.00015   2.00512
   A25        1.41231  -0.00001   0.00002   0.00004   0.00007   1.41238
   A26        1.70644   0.00001  -0.00022  -0.00024  -0.00046   1.70598
   A27        1.73512   0.00002   0.00009  -0.00001   0.00009   1.73521
   A28        2.83968   0.00001   0.00052  -0.00025   0.00027   2.83995
   A29        1.71498  -0.00009  -0.00057   0.00012  -0.00045   1.71454
   A30        2.72457   0.00010   0.00039   0.00048   0.00087   2.72544
   A31        1.59533   0.00004   0.00011  -0.00005   0.00007   1.59540
   A32        1.83807  -0.00001   0.00017  -0.00058  -0.00041   1.83766
   A33        1.72204  -0.00002  -0.00036   0.00053   0.00017   1.72221
   A34        1.42036  -0.00001   0.00010   0.00005   0.00015   1.42051
   A35        2.00620   0.00000   0.00003  -0.00005  -0.00001   2.00619
   A36        2.13676  -0.00003  -0.00003   0.00002  -0.00001   2.13675
   A37        2.14001   0.00002  -0.00001   0.00002   0.00002   2.14003
   A38        1.91535  -0.00002  -0.00013   0.00001  -0.00012   1.91523
   A39        1.87704   0.00000   0.00002   0.00004   0.00006   1.87710
   A40        1.87719   0.00000   0.00005  -0.00002   0.00003   1.87722
   A41        1.95241   0.00001   0.00006  -0.00009  -0.00003   1.95238
   A42        1.90624   0.00001   0.00001   0.00003   0.00004   1.90628
   A43        1.93393  -0.00001  -0.00001   0.00003   0.00002   1.93395
   A44        1.90492  -0.00002   0.00000   0.00002   0.00003   1.90495
   A45        1.93556  -0.00005   0.00005  -0.00015  -0.00009   1.93547
   A46        1.92958   0.00002  -0.00004   0.00005   0.00001   1.92960
   A47        1.89899   0.00005   0.00003   0.00001   0.00004   1.89903
   A48        1.89283   0.00001  -0.00002   0.00005   0.00003   1.89286
   A49        1.90120   0.00001  -0.00003   0.00002  -0.00001   1.90120
   A50        1.93885   0.00003   0.00003   0.00004   0.00007   1.93892
   A51        1.86378  -0.00005  -0.00011   0.00018   0.00006   1.86384
   A52        1.93265   0.00001  -0.00004  -0.00009  -0.00012   1.93253
   A53        1.91771  -0.00002   0.00011   0.00005   0.00016   1.91787
   A54        1.93798   0.00000   0.00017  -0.00012   0.00005   1.93804
   A55        1.87011   0.00002  -0.00018  -0.00005  -0.00023   1.86988
   A56        2.73420  -0.00001  -0.00048   0.00027  -0.00021   2.73400
   A57        1.93837   0.00001   0.00002   0.00002   0.00004   1.93841
   A58        1.98847   0.00001   0.00007  -0.00015  -0.00008   1.98839
   A59        1.33818   0.00000   0.00033   0.00001   0.00035   1.33853
   A60        2.04409  -0.00003   0.00027  -0.00026   0.00001   2.04410
   A61        2.07324   0.00004   0.00040  -0.00005   0.00035   2.07359
   A62        2.04925  -0.00001   0.00026  -0.00027  -0.00001   2.04924
   A63        2.08329   0.00001  -0.00111   0.00052  -0.00060   2.08269
   A64        1.84967  -0.00001  -0.00005   0.00003  -0.00002   1.84965
   A65        1.61607   0.00002   0.00027  -0.00017   0.00010   1.61617
   A66        2.13235  -0.00001   0.00003   0.00039   0.00042   2.13277
   A67        1.86130   0.00000   0.00000   0.00002   0.00002   1.86132
   A68        3.00491  -0.00007  -0.00130  -0.00001  -0.00132   3.00359
   A69        2.95440  -0.00006   0.00141   0.00125   0.00266   2.95705
    D1        0.79464  -0.00009  -0.00004  -0.00007  -0.00012   0.79453
    D2        2.99244  -0.00014  -0.00019  -0.00004  -0.00023   2.99221
    D3       -1.28903  -0.00006  -0.00011  -0.00009  -0.00020  -1.28923
    D4       -2.38436  -0.00001  -0.00006   0.00004  -0.00001  -2.38437
    D5       -0.18656  -0.00007  -0.00020   0.00007  -0.00013  -0.18669
    D6        1.81515   0.00001  -0.00013   0.00003  -0.00010   1.81505
    D7       -0.02926  -0.00008   0.00005  -0.00017  -0.00012  -0.02937
    D8       -3.13460  -0.00015   0.00006  -0.00028  -0.00022  -3.13482
    D9       -0.01875   0.00007   0.00109  -0.00028   0.00081  -0.01794
   D10        3.08591   0.00014   0.00108  -0.00016   0.00091   3.08682
   D11        3.12319  -0.00005   0.00023  -0.00016   0.00007   3.12325
   D12        1.03187  -0.00004   0.00030  -0.00018   0.00012   1.03199
   D13       -1.09643  -0.00007   0.00025  -0.00019   0.00006  -1.09637
   D14        0.97315   0.00003   0.00030  -0.00013   0.00017   0.97332
   D15       -1.11817   0.00004   0.00038  -0.00016   0.00022  -1.11795
   D16        3.03672   0.00001   0.00032  -0.00016   0.00017   3.03688
   D17       -1.11953   0.00000   0.00032  -0.00013   0.00018  -1.11935
   D18        3.07233   0.00002   0.00039  -0.00016   0.00023   3.07257
   D19        0.94403  -0.00002   0.00034  -0.00016   0.00018   0.94421
   D20        2.47142   0.00007  -0.00062   0.00021  -0.00041   2.47101
   D21       -1.74647   0.00004  -0.00071   0.00026  -0.00045  -1.74692
   D22        0.29166   0.00004  -0.00076   0.00014  -0.00062   0.29104
   D23       -1.60380   0.00006  -0.00065   0.00016  -0.00049  -1.60429
   D24        0.46149   0.00003  -0.00074   0.00021  -0.00053   0.46096
   D25        2.49963   0.00003  -0.00079   0.00009  -0.00070   2.49892
   D26        0.50322   0.00000  -0.00069   0.00020  -0.00049   0.50274
   D27        2.56852  -0.00003  -0.00077   0.00025  -0.00053   2.56799
   D28       -1.67653  -0.00003  -0.00083   0.00013  -0.00070  -1.67723
   D29       -2.25556  -0.00007  -0.00554  -0.00107  -0.00661  -2.26216
   D30        1.92994  -0.00002  -0.00543  -0.00116  -0.00659   1.92334
   D31       -0.06602   0.00000  -0.00530  -0.00108  -0.00638  -0.07241
   D32       -0.24940  -0.00002   0.00101  -0.00023   0.00079  -0.24861
   D33       -1.94557   0.00008   0.00155  -0.00039   0.00116  -1.94441
   D34        2.46964   0.00008   0.00141   0.00026   0.00167   2.47131
   D35        0.87730   0.00006   0.00064   0.00018   0.00081   0.87811
   D36       -2.42351  -0.00011   0.00086  -0.00034   0.00052  -2.42299
   D37        2.16351  -0.00001   0.00140  -0.00050   0.00090   2.16441
   D38        0.29553  -0.00001   0.00125   0.00015   0.00141   0.29694
   D39       -1.29681  -0.00004   0.00048   0.00007   0.00055  -1.29626
   D40        1.84160  -0.00006   0.00095  -0.00027   0.00068   1.84228
   D41        0.14543   0.00003   0.00150  -0.00043   0.00106   0.14649
   D42       -1.72255   0.00003   0.00135   0.00022   0.00157  -1.72098
   D43        2.96830   0.00001   0.00058   0.00013   0.00071   2.96901
   D44       -0.11387   0.00000   0.00521   0.00106   0.00626  -0.10761
   D45       -2.10742   0.00001   0.00477   0.00134   0.00611  -2.10130
   D46        1.91789   0.00001   0.00410   0.00165   0.00576   1.92365
   D47        0.15217  -0.00003  -0.00117   0.00029  -0.00089   0.15128
   D48        1.83839   0.00000  -0.00132   0.00003  -0.00129   1.83710
   D49       -1.46688  -0.00003  -0.00144   0.00023  -0.00121  -1.46809
   D50       -2.71751  -0.00003  -0.00169   0.00056  -0.00112  -2.71863
   D51       -2.55413  -0.00003  -0.00117   0.00035  -0.00081  -2.55494
   D52        1.63819   0.00001  -0.00125   0.00016  -0.00108   1.63711
   D53       -0.39211   0.00001  -0.00096   0.00017  -0.00078  -0.39290
   D54       -1.00398  -0.00001  -0.00085   0.00051  -0.00034  -1.00433
   D55       -3.09486   0.00002  -0.00093   0.00032  -0.00062  -3.09547
   D56        1.15803   0.00002  -0.00064   0.00032  -0.00032   1.15771
   D57        1.96962  -0.00004  -0.00099   0.00074  -0.00026   1.96936
   D58       -0.12125  -0.00001  -0.00108   0.00055  -0.00053  -0.12178
   D59       -2.15155  -0.00001  -0.00078   0.00056  -0.00023  -2.15178
   D60        0.28207  -0.00002  -0.00063   0.00010  -0.00053   0.28154
   D61       -1.80880   0.00001  -0.00071  -0.00009  -0.00080  -1.80960
   D62        2.44408   0.00002  -0.00042  -0.00008  -0.00050   2.44358
   D63        1.49312   0.00003   0.00145  -0.00015   0.00131   1.49443
   D64        2.59476   0.00010   0.00111   0.00025   0.00136   2.59612
   D65       -1.96794   0.00001   0.00054   0.00038   0.00093  -1.96701
   D66       -0.14745   0.00000   0.00077  -0.00026   0.00051  -0.14695
   D67        1.25086  -0.00002   0.00009  -0.00017  -0.00009   1.25078
   D68       -2.90475  -0.00002   0.00009  -0.00025  -0.00016  -2.90491
   D69       -0.82099  -0.00002   0.00012  -0.00021  -0.00009  -0.82108
   D70       -1.86885  -0.00004   0.00022  -0.00023  -0.00001  -1.86886
   D71        0.25872  -0.00003   0.00023  -0.00031  -0.00008   0.25864
   D72        2.34248  -0.00004   0.00025  -0.00027  -0.00001   2.34247
   D73       -3.11089   0.00001   0.00027   0.00004   0.00031  -3.11058
   D74        0.00878   0.00002   0.00013   0.00010   0.00023   0.00901
   D75       -0.02605   0.00001  -0.00078   0.00039  -0.00038  -0.02644
   D76        3.13909   0.00000  -0.00063   0.00033  -0.00030   3.13879
   D77       -3.09533  -0.00001  -0.00061   0.00030  -0.00031  -3.09564
   D78        1.09601  -0.00002  -0.00069   0.00037  -0.00031   1.09569
   D79       -1.01474  -0.00001  -0.00066   0.00041  -0.00025  -1.01499
   D80        1.10595  -0.00001  -0.00059   0.00030  -0.00028   1.10567
   D81       -0.98589  -0.00002  -0.00066   0.00037  -0.00029  -0.98618
   D82       -3.09664  -0.00001  -0.00063   0.00041  -0.00023  -3.09687
   D83       -1.04150  -0.00001  -0.00062   0.00031  -0.00031  -1.04181
   D84       -3.13334  -0.00002  -0.00069   0.00037  -0.00032  -3.13366
   D85        1.03909  -0.00001  -0.00066   0.00041  -0.00025   1.03884
   D86       -0.34778   0.00002   0.00044   0.00003   0.00047  -0.34731
   D87        1.71068  -0.00003   0.00039   0.00031   0.00069   1.71138
   D88       -2.50675  -0.00002   0.00034   0.00020   0.00054  -2.50620
   D89        1.75657   0.00001   0.00033   0.00002   0.00035   1.75692
   D90       -2.46815  -0.00004   0.00027   0.00030   0.00057  -2.46758
   D91       -0.40240  -0.00003   0.00023   0.00019   0.00042  -0.40198
   D92       -2.39494   0.00002   0.00037   0.00002   0.00039  -2.39455
   D93       -0.33648  -0.00003   0.00032   0.00029   0.00061  -0.33587
   D94        1.72928  -0.00002   0.00028   0.00019   0.00046   1.72974
   D95        0.12420   0.00001   0.00143   0.00013   0.00156   0.12576
   D96        2.02173  -0.00001   0.00170   0.00032   0.00203   2.02376
   D97       -1.91400   0.00003   0.00111  -0.00042   0.00070  -1.91330
   D98       -0.01647   0.00002   0.00139  -0.00022   0.00117  -0.01530
   D99        2.16955  -0.00002   0.00075   0.00003   0.00078   2.17032
   D100      -2.21611  -0.00003   0.00102   0.00022   0.00125  -2.21486
   D101       0.44601  -0.00003   0.00304  -0.00002   0.00302   0.44903
   D102       2.60852   0.00002   0.00317  -0.00011   0.00305   2.61157
   D103      -1.58037   0.00001   0.00329  -0.00016   0.00314  -1.57723
   D104      -0.18418   0.00002  -0.00325  -0.00018  -0.00343  -0.18761
   D105       1.80340  -0.00001  -0.00280  -0.00046  -0.00326   1.80014
   D106      -2.20453  -0.00002  -0.00387  -0.00013  -0.00400  -2.20853
         Item               Value     Threshold  Converged?
 Maximum Force            0.000150     0.000450     YES
 RMS     Force            0.000040     0.000300     YES
 Maximum Displacement     0.011024     0.001800     NO 
 RMS     Displacement     0.002113     0.001200     NO 
 Predicted change in Energy=-1.434958D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  8 05:53:57 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.587296   -0.281728   -1.160291
      2          6           0       -2.748411    0.781058   -0.089293
      3          6           0       -4.064993    0.691268    0.674335
      4          1           0       -4.086060    1.471739    1.426570
      5          1           0       -4.168913   -0.271611    1.165445
      6          1           0       -4.924963    0.847234    0.030489
      7          7           0       -1.574210    0.712185    0.789508
      8          1           0       -2.708214    1.727937   -0.625157
      9          1           0       -1.280690    1.643599    1.068926
     10          1           0       -1.799481    0.204425    1.634831
     11          8           0       -3.575536   -0.541340   -1.970344
     12          1           0       -4.366745   -0.028204   -1.793487
     13          8           0       -1.536946   -0.881150   -1.313107
     14         29           0       -0.040973   -0.320307   -0.055498
     15         17           0       -0.090006   -2.280832    1.449690
     16          6           0        2.408731   -0.334531   -1.318733
     17          6           0        2.601546    0.846596   -0.403466
     18          6           0        2.586524    2.138355   -1.218314
     19          1           0        2.772404    2.978012   -0.557417
     20          1           0        1.624454    2.279935   -1.702247
     21          1           0        3.361595    2.119680   -1.975510
     22          7           0        1.523322    0.815741    0.592091
     23          1           0        3.570802    0.736275    0.074012
     24          1           0        1.859757    0.389301    1.454317
     25          1           0        1.214299    1.753551    0.823330
     26          8           0        3.425703   -0.609570   -2.080738
     27          1           0        3.232524   -1.354598   -2.660567
     28          8           0        1.365055   -0.970312   -1.357671
     29          8           0       -0.111081    3.216027    1.400437
     30          8           0        2.284016   -0.769108    2.944239
     31          1           0       -0.052056    3.533450    2.300926
     32          1           0        1.647254   -1.437442    2.662761
     33          1           0        3.127547   -1.210350    3.021731
     34          1           0       -0.218147    3.993573    0.853663
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517402   0.000000
     3  C    2.548757   1.524656   0.000000
     4  H    3.465947   2.136396   1.084176   0.000000
     5  H    2.812590   2.168019   1.085875   1.764744   0.000000
     6  H    2.856081   2.180850   1.085547   1.744365   1.763959
     7  N    2.411622   1.468258   2.493532   2.700400   2.800298
     8  H    2.083205   1.088736   2.145742   2.484690   3.055829
     9  H    3.222345   2.059042   2.969003   2.833293   3.466869
    10  H    2.944436   2.050751   2.508409   2.622575   2.461939
    11  O    1.303918   2.443609   2.958583   3.981475   3.202814
    12  H    1.905689   2.485596   2.588212   3.563339   2.975511
    13  O    1.218973   2.393387   3.579587   4.420396   3.666334
    14  Cu   2.775935   2.923075   4.212917   4.665906   4.304992
    15  Cl   4.128543   4.337137   5.023452   5.481858   4.555792
    16  C    4.998818   5.417765   6.850816   7.278847   7.031394
    17  C    5.363765   5.359575   6.754889   6.961603   7.039246
    18  C    5.712143   5.619473   7.065328   7.208548   7.558186
    19  H    6.302043   5.960298   7.314124   7.296821   7.855583
    20  H    4.959301   4.895937   6.367245   6.561452   6.949615
    21  H    6.466888   6.533138   8.013504   8.213498   8.502495
    22  N    4.601354   4.325875   5.590306   5.708928   5.823454
    23  H    6.362547   6.321482   7.659489   7.810113   7.881006
    24  H    5.202185   4.875594   5.983495   6.043606   6.071665
    25  H    4.746498   4.181112   5.387167   5.342015   5.761710
    26  O    6.091868   6.634711   8.086602   8.547493   8.266203
    27  H    6.105094   6.851573   8.280150   8.846159   8.401934
    28  O    4.016738   4.647223   6.031195   6.590165   6.122018
    29  O    4.992320   3.886371   4.747110   4.340931   5.355823
    30  O    6.388614   6.077060   6.898919   6.921169   6.712072
    31  H    5.741346   4.534219   5.179523   4.613929   5.719818
    32  H    5.820895   5.640693   6.412099   6.546938   6.117918
    33  H    7.142204   6.940538   7.801221   7.859661   7.587184
    34  H    5.286499   4.196624   5.073026   4.652808   5.822161
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438298   0.000000
     8  H    2.473759   2.078219   0.000000
     9  H    3.872115   1.015756   2.216947   0.000000
    10  H    3.571520   1.011503   2.873053   1.631139   0.000000
    11  O    2.784317   3.632274   2.776939   4.390607   4.087520
    12  H    2.098783   3.875344   2.683235   4.529025   4.289327
    13  O    4.033760   2.638388   2.941509   3.480531   3.152417
    14  Cu   5.022340   2.032459   3.410863   2.580339   2.494976
    15  Cl   5.930914   3.405415   5.218260   4.118721   3.022099
    16  C    7.549837   4.626458   5.560391   4.819309   5.169435
    17  C    7.539009   4.344904   5.386972   4.227872   4.892451
    18  C    7.723273   4.834979   5.343644   4.520132   5.578311
    19  H    8.008453   5.083428   5.621784   4.566533   5.779348
    20  H    6.924584   4.347199   4.498537   4.064995   5.212213
    21  H    8.620336   5.829969   6.230530   5.571898   6.583272
    22  N    6.472772   3.105544   4.496632   2.962297   3.535821
    23  H    8.496601   5.194581   6.395176   5.034885   5.617736
    24  H    6.947619   3.512599   5.194470   3.403556   3.668349
    25  H    6.256241   2.976806   4.181493   2.509458   3.484422
    26  O    8.735742   5.914768   6.723659   6.094857   6.463017
    27  H    8.867606   6.267320   6.995519   6.577795   6.797210
    28  O    6.692891   4.010044   4.940511   4.440818   4.511027
    29  O    5.537273   2.963647   3.614214   1.987565   3.460546
    30  O    7.941781   4.660794   6.625571   4.695219   4.397415
    31  H    6.009648   3.544133   4.344769   2.568834   3.818322
    32  H    7.439264   4.302070   6.308735   4.539381   3.953777
    33  H    8.833125   5.548467   7.482609   5.602769   5.310431
    34  H    5.721117   3.551131   3.677016   2.587994   4.179531
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959478   0.000000
    13  O    2.168705   2.994336   0.000000
    14  Cu   4.025994   4.670999   2.033238   0.000000
    15  Cl   5.183761   5.820913   3.418448   2.472176   0.000000
    16  C    6.023190   6.798993   3.983364   2.756269   4.206654
    17  C    6.522102   7.159226   4.575988   2.909580   4.523212
    18  C    6.761457   7.305666   5.111692   3.781653   5.814746
    19  H    7.394494   7.844276   5.833926   4.364164   6.314849
    20  H    5.922108   6.421082   4.487575   3.499527   5.802989
    21  H    7.429996   8.023327   5.782686   4.606241   6.558205
    22  N    5.865671   6.410626   3.984276   2.038871   3.595424
    23  H    7.542005   8.190033   5.534370   3.765377   4.939327
    24  H    6.491286   7.035045   4.561827   2.529003   3.306238
    25  H    6.001138   6.416420   4.367535   2.578553   4.285999
    26  O    7.002442   7.819383   5.029006   4.025309   5.255212
    27  H    6.891116   7.762734   4.978719   4.309515   5.365755
    28  O    4.996882   5.825035   2.903712   2.023630   3.422856
    29  O    6.122288   6.231923   5.116959   3.824960   5.497121
    30  O    7.651102   8.199245   5.721651   3.821704   3.186687
    31  H    6.874778   6.932975   5.895322   4.517112   5.876387
    32  H    7.038907   7.616580   5.124073   3.389253   2.280554
    33  H    8.384493   8.986001   6.376260   4.505667   3.737633
    34  H    6.309715   6.355546   5.495184   4.412202   6.303954
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506636   0.000000
    18  C    2.481302   1.527365   0.000000
    19  H    3.418304   2.143788   1.084601   0.000000
    20  H    2.756376   2.167026   1.086193   1.765145   0.000000
    21  H    2.713384   2.160958   1.083711   1.759224   1.765790
    22  N    2.399650   1.467873   2.481385   2.748998   2.723615
    23  H    2.106365   1.086100   2.145865   2.462017   3.053892
    24  H    2.918066   2.052005   3.275719   3.403149   3.686972
    25  H    3.221054   2.062050   2.489856   2.415255   2.612250
    26  O    1.300204   2.369155   2.999848   3.951968   3.425930
    27  H    1.876083   3.215259   3.833814   4.838022   4.088288
    28  O    1.222699   2.395950   3.342936   4.267353   3.278739
    29  O    5.133205   4.028227   3.911049   3.493470   3.676275
    30  O    4.286880   3.730744   5.086423   5.151798   5.596563
    31  H    5.841120   4.644839   4.614482   4.056626   4.517453
    32  H    4.201018   3.940717   5.360158   5.579583   5.733473
    33  H    4.485910   4.029849   5.429965   5.520761   6.062785
    34  H    5.509290   4.408459   3.949823   3.459178   3.586699
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416442   0.000000
    23  H    2.481555   2.113503   0.000000
    24  H    4.124735   1.019055   2.225603   0.000000
    25  H    3.546609   1.014127   2.673842   1.635829   0.000000
    26  O    2.732030   3.576951   2.544661   3.993312   4.348363
    27  H    3.543524   4.267496   3.458916   4.675247   5.086389
    28  O    3.730408   2.648888   3.134881   3.162365   3.492696
    29  O    4.965730   3.014311   4.633016   3.446373   2.056337
    30  O    5.806048   2.936495   3.487148   1.934367   3.465018
    31  H    5.651519   3.576015   5.090033   3.775904   2.637231
    32  H    6.091440   3.062657   3.889307   2.200565   3.708556
    33  H    6.009684   3.547074   3.560179   2.573512   4.156705
    34  H    4.932571   3.633146   5.057073   4.203480   2.659046
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963632   0.000000
    28  O    2.213421   2.309253   0.000000
    29  O    6.265989   6.968648   5.226048   0.000000
    30  O    5.155511   5.714570   4.403567   4.899093   0.000000
    31  H    6.961207   7.700512   5.973058   0.956621   4.937924
    32  H    5.133131   5.554976   4.057305   5.132249   0.965073
    33  H    5.146361   5.685098   4.726856   5.719276   0.955115
    34  H    6.563329   7.270480   5.660096   0.956557   5.771868
                   31         32         33         34
    31  H    0.000000
    32  H    5.265771   0.000000
    33  H    5.756134   1.540031   0.000000
    34  H    1.527701   6.020671   6.555532   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.01D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.584907   -0.315213   -1.152755
      2          6           0       -2.746751    0.774307   -0.109078
      3          6           0       -4.063709    0.703631    0.655909
      4          1           0       -4.085293    1.502884    1.388141
      5          1           0       -4.167718   -0.246531    1.171176
      6          1           0       -4.923375    0.843096    0.007885
      7          7           0       -1.572989    0.727909    0.771781
      8          1           0       -2.706440    1.707329   -0.668713
      9          1           0       -1.279769    1.666149    1.027687
     10          1           0       -1.798607    0.241663    1.629568
     11          8           0       -3.572688   -0.595421   -1.956481
     12          1           0       -4.364074   -0.078119   -1.793069
     13          8           0       -1.534377   -0.918119   -1.289819
     14         29           0       -0.039144   -0.325357   -0.046046
     15         17           0       -0.088617   -2.247172    1.508249
     16          6           0        2.411209   -0.371099   -1.307272
     17          6           0        2.603355    0.832847   -0.422091
     18          6           0        2.588532    2.103569   -1.269376
     19          1           0        2.773932    2.959716   -0.629845
     20          1           0        1.626686    2.232681   -1.757226
     21          1           0        3.363995    2.065878   -2.025463
     22          7           0        1.524627    0.827000    0.573380
     23          1           0        3.572385    0.734822    0.058518
     24          1           0        1.860691    0.422578    1.446292
     25          1           0        1.215327    1.770305    0.780655
     26          8           0        3.428618   -0.665149   -2.061556
     27          1           0        3.235862   -1.424647   -2.622443
     28          8           0        1.367661   -1.007852   -1.330639
     29          8           0       -0.110597    3.246676    1.319893
     30          8           0        2.284383   -0.697677    2.965268
     31          1           0       -0.052087    3.586797    2.212091
     32          1           0        1.647879   -1.373037    2.700471
     33          1           0        3.127949   -1.136664    3.054331
     34          1           0       -0.217514    4.010117    0.753563
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4517364      0.2635262      0.2618370
 Leave Link  202 at Tue Jun  8 05:53:57 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.8416557097 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2639
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.26D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     149
 GePol: Fraction of low-weight points (<1% of avg)   =       5.65%
 GePol: Cavity surface area                          =    351.893 Ang**2
 GePol: Cavity volume                                =    360.791 Ang**3
 Leave Link  301 at Tue Jun  8 05:53:57 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.30D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.78D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  8 05:53:59 2021, MaxMem=  4294967296 cpu:        23.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  8 05:53:59 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999901    0.014098    0.000256    0.000361 Ang=   1.62 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Leave Link  401 at Tue Jun  8 05:54:16 2021, MaxMem=  4294967296 cpu:       250.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20892963.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   2638.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.57D-15 for   2102    302.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2638.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.85D-08 for   1290    516.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.77D-15 for    460.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.41D-15 for   1531    645.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   2542.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.97D-16 for   2632   2439.
 E= -2900.40882828858    
 DIIS: error= 2.03D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40882828858     IErMin= 1 ErrMin= 2.03D-04
 ErrMax= 2.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-05 BMatP= 5.62D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=1.49D-04 MaxDP=2.19D-02              OVMax= 6.49D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.08D-05    CP:  1.00D+00
 E= -2900.40883658286     Delta-E=       -0.000008294273 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40883658286     IErMin= 2 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-07 BMatP= 5.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.452D-01 0.105D+01
 Coeff:     -0.452D-01 0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.03D-05 MaxDP=2.41D-03 DE=-8.29D-06 OVMax= 1.63D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  1.00D+00  1.08D+00
 E= -2900.40883688851     Delta-E=       -0.000000305653 Rises=F Damp=F
 DIIS: error= 8.17D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40883688851     IErMin= 3 ErrMin= 8.17D-06
 ErrMax= 8.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 6.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-01 0.270D+00 0.749D+00
 Coeff:     -0.193D-01 0.270D+00 0.749D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.53D-06 MaxDP=1.45D-03 DE=-3.06D-07 OVMax= 6.56D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.33D-06    CP:  1.00D+00  1.09D+00  9.71D-01
 E= -2900.40883691943     Delta-E=       -0.000000030925 Rises=F Damp=F
 DIIS: error= 4.95D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40883691943     IErMin= 4 ErrMin= 4.95D-06
 ErrMax= 4.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-08 BMatP= 1.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-04-0.917D-01 0.369D+00 0.723D+00
 Coeff:      0.111D-04-0.917D-01 0.369D+00 0.723D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.76D-06 MaxDP=3.86D-04 DE=-3.09D-08 OVMax= 2.63D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.00D+00  1.08D+00  1.08D+00  8.57D-01
 E= -2900.40883693331     Delta-E=       -0.000000013874 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40883693331     IErMin= 5 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 6.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.897D-03-0.574D-01 0.144D+00 0.338D+00 0.575D+00
 Coeff:      0.897D-03-0.574D-01 0.144D+00 0.338D+00 0.575D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=2.93D-04 DE=-1.39D-08 OVMax= 1.40D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.27D-07    CP:  1.00D+00  1.08D+00  1.09D+00  8.85D-01  5.96D-01
 E= -2900.40883693528     Delta-E=       -0.000000001975 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40883693528     IErMin= 6 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 5.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-03 0.104D-02-0.365D-01-0.519D-01 0.233D+00 0.854D+00
 Coeff:      0.296D-03 0.104D-02-0.365D-01-0.519D-01 0.233D+00 0.854D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.57D-07 MaxDP=8.74D-05 DE=-1.98D-09 OVMax= 2.12D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  1.00D+00  1.08D+00  1.11D+00  8.37D-01  7.44D-01
                    CP:  1.26D+00
 E= -2900.40883693724     Delta-E=       -0.000000001959 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40883693724     IErMin= 7 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-10 BMatP= 1.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.279D-03 0.212D-01-0.566D-01-0.127D+00-0.204D+00 0.126D+00
 Coeff-Com:  0.124D+01
 Coeff:     -0.279D-03 0.212D-01-0.566D-01-0.127D+00-0.204D+00 0.126D+00
 Coeff:      0.124D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.60D-07 MaxDP=9.46D-05 DE=-1.96D-09 OVMax= 3.08D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.84D-07    CP:  1.00D+00  1.08D+00  1.09D+00  8.21D-01  7.84D-01
                    CP:  1.81D+00  1.54D+00
 E= -2900.40883693968     Delta-E=       -0.000000002442 Rises=F Damp=F
 DIIS: error= 8.77D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40883693968     IErMin= 8 ErrMin= 8.77D-07
 ErrMax= 8.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-10 BMatP= 9.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.311D-03 0.204D-02 0.257D-01 0.313D-01-0.211D+00-0.750D+00
 Coeff-Com:  0.920D-01 0.181D+01
 Coeff:     -0.311D-03 0.204D-02 0.257D-01 0.313D-01-0.211D+00-0.750D+00
 Coeff:      0.920D-01 0.181D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.44D-04 DE=-2.44D-09 OVMax= 5.46D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.73D-07    CP:  1.00D+00  1.09D+00  1.06D+00  7.32D-01  8.68D-01
                    CP:  2.60D+00  3.00D+00  2.61D+00
 E= -2900.40883694322     Delta-E=       -0.000000003540 Rises=F Damp=F
 DIIS: error= 6.15D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40883694322     IErMin= 9 ErrMin= 6.15D-07
 ErrMax= 6.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-10 BMatP= 6.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.692D-04-0.229D-01 0.849D-01 0.167D+00 0.889D-01-0.799D+00
 Coeff-Com: -0.133D+01 0.143D+01 0.138D+01
 Coeff:      0.692D-04-0.229D-01 0.849D-01 0.167D+00 0.889D-01-0.799D+00
 Coeff:     -0.133D+01 0.143D+01 0.138D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=2.47D-04 DE=-3.54D-09 OVMax= 7.81D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.78D-07    CP:  1.00D+00  1.09D+00  1.04D+00  5.99D-01  9.16D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40883694589     Delta-E=       -0.000000002667 Rises=F Damp=F
 DIIS: error= 2.28D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40883694589     IErMin=10 ErrMin= 2.28D-07
 ErrMax= 2.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-11 BMatP= 4.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-03-0.117D-01 0.311D-01 0.674D-01 0.115D+00-0.139D+00
 Coeff-Com: -0.647D+00 0.751D-01 0.654D+00 0.854D+00
 Coeff:      0.138D-03-0.117D-01 0.311D-01 0.674D-01 0.115D+00-0.139D+00
 Coeff:     -0.647D+00 0.751D-01 0.654D+00 0.854D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.66D-07 MaxDP=8.05D-05 DE=-2.67D-09 OVMax= 2.79D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  1.00D+00  1.09D+00  1.02D+00  5.53D-01  9.64D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
 E= -2900.40883694618     Delta-E=       -0.000000000289 Rises=F Damp=F
 DIIS: error= 9.10D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40883694618     IErMin=11 ErrMin= 9.10D-08
 ErrMax= 9.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 9.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-04 0.356D-03-0.476D-02-0.742D-02 0.156D-01 0.868D-01
 Coeff-Com:  0.301D-01-0.199D+00-0.356D-01 0.226D+00 0.887D+00
 Coeff:      0.264D-04 0.356D-03-0.476D-02-0.742D-02 0.156D-01 0.868D-01
 Coeff:      0.301D-01-0.199D+00-0.356D-01 0.226D+00 0.887D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=8.77D-06 DE=-2.89D-10 OVMax= 5.41D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.36D-08    CP:  1.00D+00  1.09D+00  1.02D+00  5.50D-01  9.81D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.19D+00
 E= -2900.40883694605     Delta-E=        0.000000000126 Rises=F Damp=F
 DIIS: error= 9.37D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2900.40883694618     IErMin=11 ErrMin= 9.10D-08
 ErrMax= 9.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-12 BMatP= 1.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-04 0.217D-02-0.622D-02-0.133D-01-0.171D-01 0.353D-01
 Coeff-Com:  0.128D+00-0.491D-01-0.124D+00-0.124D+00 0.154D+00 0.102D+01
 Coeff:     -0.204D-04 0.217D-02-0.622D-02-0.133D-01-0.171D-01 0.353D-01
 Coeff:      0.128D+00-0.491D-01-0.124D+00-0.124D+00 0.154D+00 0.102D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.24D-08 MaxDP=5.11D-06 DE= 1.26D-10 OVMax= 2.31D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.20D-08    CP:  1.00D+00  1.09D+00  1.02D+00  5.50D-01  9.88D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.26D+00  1.65D+00
 E= -2900.40883694613     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 8.45D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2900.40883694618     IErMin=13 ErrMin= 8.45D-08
 ErrMax= 8.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-12 BMatP= 7.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-04-0.473D-03 0.396D-02 0.659D-02-0.931D-02-0.655D-01
 Coeff-Com: -0.311D-01 0.141D+00 0.388D-01-0.144D+00-0.632D+00-0.711D-01
 Coeff-Com:  0.176D+01
 Coeff:     -0.162D-04-0.473D-03 0.396D-02 0.659D-02-0.931D-02-0.655D-01
 Coeff:     -0.311D-01 0.141D+00 0.388D-01-0.144D+00-0.632D+00-0.711D-01
 Coeff:      0.176D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.41D-08 MaxDP=8.47D-06 DE=-7.28D-11 OVMax= 4.27D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.74D-08    CP:  1.00D+00  1.09D+00  1.02D+00  5.52D-01  9.99D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.33D+00  2.94D+00  2.47D+00
 E= -2900.40883694621     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 6.45D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2900.40883694621     IErMin=14 ErrMin= 6.45D-08
 ErrMax= 6.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 5.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-04-0.309D-02 0.100D-01 0.209D-01 0.145D-01-0.750D-01
 Coeff-Com: -0.185D+00 0.138D+00 0.180D+00 0.917D-01-0.522D+00-0.133D+01
 Coeff-Com:  0.845D+00 0.182D+01
 Coeff:      0.182D-04-0.309D-02 0.100D-01 0.209D-01 0.145D-01-0.750D-01
 Coeff:     -0.185D+00 0.138D+00 0.180D+00 0.917D-01-0.522D+00-0.133D+01
 Coeff:      0.845D+00 0.182D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=1.49D-05 DE=-8.46D-11 OVMax= 8.07D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.00D+00  1.09D+00  1.02D+00  5.59D-01  1.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40883694618     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 2.59D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2900.40883694621     IErMin=15 ErrMin= 2.59D-08
 ErrMax= 2.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-13 BMatP= 3.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-04-0.812D-03 0.170D-02 0.429D-02 0.759D-02 0.320D-02
 Coeff-Com: -0.503D-01-0.954D-02 0.439D-01 0.889D-01 0.590D-01-0.404D+00
 Coeff-Com: -0.403D+00 0.607D+00 0.105D+01
 Coeff:      0.117D-04-0.812D-03 0.170D-02 0.429D-02 0.759D-02 0.320D-02
 Coeff:     -0.503D-01-0.954D-02 0.439D-01 0.889D-01 0.590D-01-0.404D+00
 Coeff:     -0.403D+00 0.607D+00 0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.77D-08 MaxDP=6.58D-06 DE= 3.09D-11 OVMax= 3.71D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.10D-08    CP:  1.00D+00  1.09D+00  1.02D+00  5.62D-01  1.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.53D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
 E= -2900.40883694620     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 8.04D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2900.40883694621     IErMin=16 ErrMin= 8.04D-09
 ErrMax= 8.04D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-13 BMatP= 9.88D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-05 0.804D-03-0.308D-02-0.600D-02-0.203D-02 0.326D-01
 Coeff-Com:  0.457D-01-0.593D-01-0.484D-01 0.115D-01 0.232D+00 0.325D+00
 Coeff-Com: -0.550D+00-0.402D+00 0.547D+00 0.876D+00
 Coeff:     -0.111D-05 0.804D-03-0.308D-02-0.600D-02-0.203D-02 0.326D-01
 Coeff:      0.457D-01-0.593D-01-0.484D-01 0.115D-01 0.232D+00 0.325D+00
 Coeff:     -0.550D+00-0.402D+00 0.547D+00 0.876D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.99D-08 MaxDP=2.86D-06 DE=-2.09D-11 OVMax= 1.62D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.89D-09    CP:  1.00D+00  1.09D+00  1.02D+00  5.62D-01  1.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.56D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.45D+00
 E= -2900.40883694619     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 3.50D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2900.40883694621     IErMin=17 ErrMin= 3.50D-09
 ErrMax= 3.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-14 BMatP= 3.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-05 0.387D-03-0.130D-02-0.261D-02-0.196D-02 0.115D-01
 Coeff-Com:  0.213D-01-0.183D-01-0.225D-01-0.788D-02 0.703D-01 0.170D+00
 Coeff-Com: -0.136D+00-0.221D+00 0.458D-01 0.295D+00 0.797D+00
 Coeff:     -0.199D-05 0.387D-03-0.130D-02-0.261D-02-0.196D-02 0.115D-01
 Coeff:      0.213D-01-0.183D-01-0.225D-01-0.788D-02 0.703D-01 0.170D+00
 Coeff:     -0.136D+00-0.221D+00 0.458D-01 0.295D+00 0.797D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.96D-09 MaxDP=5.53D-07 DE= 1.46D-11 OVMax= 2.29D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2900.40883695     A.U. after   17 cycles
            NFock= 17  Conv=0.60D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890802178114D+03 PE=-1.074467671108D+04 EE= 3.014624040309D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Tue Jun  8 05:58:02 2021, MaxMem=  4294967296 cpu:      3569.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13410634D+03


 **** Warning!!: The largest beta MO coefficient is  0.13397312D+03

 Leave Link  801 at Tue Jun  8 05:58:03 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  8 05:58:04 2021, MaxMem=  4294967296 cpu:        15.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  8 05:58:04 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  8 06:05:22 2021, MaxMem=  4294967296 cpu:      6907.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.80D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.51D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 7.06D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.02D-03 3.97D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.21D-05 5.63D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.76D-07 4.09D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.20D-09 2.50D-06.
     35 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.61D-11 2.02D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.21D-13 1.64D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 4.01D-15 2.94D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 2.89D-15 3.58D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   752 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  8 06:37:14 2021, MaxMem=  4294967296 cpu:     30486.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Tue Jun  8 06:37:32 2021, MaxMem=  4294967296 cpu:       258.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  8 06:37:32 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  8 06:42:54 2021, MaxMem=  4294967296 cpu:      5073.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.43123317D-01 6.15814248D+00-1.27558912D+00
 Polarizability= 1.96027545D+02 4.39482840D-02 1.68031817D+02
                -2.18258521D+00 2.00162881D+00 1.63264845D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001214    0.000007793    0.000017542
      2        6           0.000009164   -0.000021633    0.000005083
      3        6          -0.000001554    0.000005959   -0.000008167
      4        1          -0.000001529    0.000013315   -0.000016541
      5        1          -0.000013050    0.000009731   -0.000020744
      6        1          -0.000001589   -0.000006256   -0.000015138
      7        7          -0.000009579   -0.000002296    0.000008026
      8        1           0.000013528   -0.000001614   -0.000028123
      9        1           0.000002436    0.000001509    0.000001413
     10        1          -0.000003132    0.000007635   -0.000001413
     11        8           0.000007314    0.000015302   -0.000015589
     12        1           0.000001023    0.000043762   -0.000038467
     13        8           0.000001422    0.000009059   -0.000008504
     14       29          -0.000025736   -0.000038678   -0.000008392
     15       17          -0.000006827    0.000011216    0.000003000
     16        6          -0.000013458   -0.000023946    0.000012323
     17        6           0.000008139    0.000003531    0.000005846
     18        6           0.000012930   -0.000008445    0.000009344
     19        1           0.000006786   -0.000008654    0.000000252
     20        1          -0.000000953    0.000013252    0.000000343
     21        1           0.000010168   -0.000010999    0.000008627
     22        7           0.000017396   -0.000005974    0.000029661
     23        1           0.000001019   -0.000003178    0.000011568
     24        1          -0.000014355    0.000002437    0.000015098
     25        1           0.000002123   -0.000003553   -0.000002081
     26        8           0.000004274   -0.000011882    0.000008521
     27        1           0.000005624   -0.000017866    0.000019497
     28        8           0.000023352    0.000003563    0.000004365
     29        8          -0.000000640    0.000009261   -0.000013867
     30        8          -0.000006740   -0.000003593    0.000009027
     31        1          -0.000000338    0.000004028   -0.000000810
     32        1          -0.000013319    0.000003347    0.000006400
     33        1          -0.000013217   -0.000001195    0.000015535
     34        1           0.000000532    0.000005063   -0.000013633
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000043762 RMS     0.000012827
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  8 06:42:54 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000044054 RMS     0.000010691
 Search for a local minimum.
 Step number  17 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10691D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.17D-05 DEPred=-1.43D-06 R= 2.91D+01
 TightC=F SS=  1.41D+00  RLast= 1.91D-02 DXNew= 8.4090D-02 5.7307D-02
 Trust test= 2.91D+01 RLast= 1.91D-02 DXMaxT set to 5.73D-02
 ITU=  1 -1  1 -1  0  0  1  1 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00008   0.00039   0.00131   0.00201   0.00264
     Eigenvalues ---    0.00290   0.00302   0.00327   0.00349   0.00356
     Eigenvalues ---    0.00376   0.00380   0.00435   0.00596   0.00655
     Eigenvalues ---    0.00809   0.00929   0.01085   0.01118   0.01237
     Eigenvalues ---    0.01297   0.01350   0.01501   0.01669   0.01962
     Eigenvalues ---    0.02265   0.02524   0.02851   0.03035   0.03082
     Eigenvalues ---    0.03276   0.03428   0.03519   0.03878   0.04032
     Eigenvalues ---    0.04117   0.04588   0.04674   0.04742   0.04823
     Eigenvalues ---    0.04855   0.04905   0.04959   0.05344   0.05602
     Eigenvalues ---    0.05766   0.06033   0.06781   0.07507   0.07648
     Eigenvalues ---    0.08468   0.08636   0.11781   0.12438   0.12810
     Eigenvalues ---    0.13323   0.13701   0.15872   0.16041   0.16328
     Eigenvalues ---    0.17065   0.17083   0.17858   0.20239   0.21079
     Eigenvalues ---    0.23697   0.25133   0.27294   0.28757   0.29882
     Eigenvalues ---    0.31233   0.31540   0.33700   0.33977   0.36038
     Eigenvalues ---    0.36061   0.36126   0.36296   0.36325   0.36547
     Eigenvalues ---    0.36990   0.37124   0.42092   0.45696   0.45761
     Eigenvalues ---    0.47133   0.50553   0.51122   0.52233   0.55229
     Eigenvalues ---    0.56210   0.57188   0.57855   0.58112   0.78788
     Eigenvalues ---    0.82151
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-1.48017253D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -1.65D-05 SmlDif=  1.00D-05
 RMS Error=  0.1002884384D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.51117    0.32613    0.32075   -0.17276    0.01471
 Iteration  1 RMS(Cart)=  0.00072114 RMS(Int)=  0.00000037
 Iteration  2 RMS(Cart)=  0.00000040 RMS(Int)=  0.00000027
 ITry= 1 IFail=0 DXMaxC= 3.82D-03 DCOld= 1.00D+10 DXMaxT= 5.73D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86747  -0.00003  -0.00001  -0.00001  -0.00002   2.86745
    R2        2.46405   0.00001   0.00001   0.00000   0.00001   2.46406
    R3        2.30352   0.00001  -0.00001   0.00000  -0.00001   2.30351
    R4        2.88118   0.00001   0.00000   0.00000   0.00000   2.88118
    R5        2.77461  -0.00001   0.00001   0.00000   0.00001   2.77462
    R6        2.05741   0.00000   0.00001   0.00000   0.00001   2.05742
    R7        2.04880   0.00000   0.00000   0.00000   0.00000   2.04880
    R8        2.05201   0.00000   0.00000   0.00000   0.00000   2.05201
    R9        2.05139   0.00000   0.00000   0.00000   0.00000   2.05139
   R10        1.91950   0.00000   0.00000   0.00000   0.00000   1.91950
   R11        1.91146   0.00000   0.00000   0.00000   0.00000   1.91146
   R12        3.84079   0.00000  -0.00003  -0.00003  -0.00007   3.84072
   R13        3.75595   0.00000  -0.00005  -0.00006  -0.00010   3.75585
   R14        1.81315   0.00002   0.00000   0.00000   0.00000   1.81315
   R15        3.84226   0.00001   0.00022   0.00003   0.00025   3.84252
   R16        4.67174  -0.00001  -0.00021  -0.00007  -0.00028   4.67145
   R17        3.85291   0.00003   0.00019   0.00006   0.00025   3.85316
   R18        3.82411   0.00000  -0.00005  -0.00006  -0.00011   3.82400
   R19        2.84713   0.00002   0.00000   0.00000   0.00001   2.84714
   R20        2.45703   0.00000   0.00000   0.00000   0.00000   2.45703
   R21        2.31057  -0.00002  -0.00001   0.00000   0.00000   2.31056
   R22        2.88630   0.00002   0.00000   0.00000   0.00000   2.88630
   R23        2.77388   0.00001   0.00001   0.00000   0.00001   2.77389
   R24        2.05243   0.00000   0.00000   0.00000   0.00000   2.05243
   R25        2.04960  -0.00001  -0.00001   0.00000  -0.00001   2.04959
   R26        2.05261   0.00001   0.00001   0.00000   0.00000   2.05261
   R27        2.04792   0.00000   0.00000   0.00000   0.00000   2.04792
   R28        1.92573   0.00000  -0.00001   0.00000  -0.00001   1.92572
   R29        1.91642   0.00000   0.00000   0.00000  -0.00001   1.91642
   R30        3.65542   0.00000   0.00033   0.00004   0.00038   3.65580
   R31        3.88591   0.00001   0.00028   0.00024   0.00051   3.88643
   R32        1.82100   0.00000   0.00001   0.00000   0.00001   1.82101
   R33        1.80775   0.00000   0.00000   0.00000   0.00000   1.80775
   R34        1.80763   0.00001   0.00000   0.00000   0.00000   1.80763
   R35        1.82372   0.00000   0.00000   0.00000   0.00000   1.82372
   R36        1.80491   0.00000   0.00000   0.00000   0.00000   1.80491
    A1        2.09146  -0.00002  -0.00006  -0.00001  -0.00007   2.09139
    A2        2.12280   0.00000   0.00004   0.00000   0.00004   2.12284
    A3        2.06834   0.00002   0.00002   0.00001   0.00003   2.06837
    A4        1.98662  -0.00001  -0.00003   0.00000  -0.00004   1.98659
    A5        1.88040   0.00002   0.00004   0.00001   0.00005   1.88045
    A6        1.83157  -0.00002   0.00000  -0.00002  -0.00002   1.83155
    A7        1.96930   0.00001  -0.00004   0.00005   0.00001   1.96931
    A8        1.90669   0.00002   0.00000  -0.00001  -0.00001   1.90669
    A9        1.88164  -0.00002   0.00004  -0.00004   0.00001   1.88164
   A10        1.89852   0.00000   0.00001   0.00000   0.00000   1.89853
   A11        1.94055   0.00000  -0.00004   0.00004   0.00000   1.94055
   A12        1.95904   0.00001   0.00001  -0.00004  -0.00003   1.95901
   A13        1.89935   0.00000   0.00002  -0.00001   0.00001   1.89936
   A14        1.86784   0.00000   0.00005  -0.00003   0.00002   1.86786
   A15        1.89635  -0.00001  -0.00004   0.00003   0.00000   1.89635
   A16        1.93128  -0.00002  -0.00003  -0.00002  -0.00005   1.93123
   A17        1.92372   0.00002  -0.00001   0.00003   0.00002   1.92374
   A18        1.95873  -0.00001   0.00005  -0.00002   0.00003   1.95876
   A19        1.87001   0.00001   0.00001   0.00001   0.00002   1.87003
   A20        1.94142   0.00001  -0.00004  -0.00004  -0.00007   1.94135
   A21        1.83428   0.00000   0.00003   0.00003   0.00006   1.83434
   A22        2.79747   0.00000   0.00020   0.00014   0.00034   2.79780
   A23        1.98667   0.00001  -0.00003  -0.00001  -0.00004   1.98663
   A24        2.00512  -0.00001  -0.00005  -0.00003  -0.00008   2.00504
   A25        1.41238   0.00000  -0.00002   0.00001   0.00000   1.41238
   A26        1.70598   0.00000   0.00018  -0.00014   0.00004   1.70601
   A27        1.73521   0.00000  -0.00003   0.00000  -0.00002   1.73519
   A28        2.83995   0.00000   0.00009   0.00016   0.00025   2.84019
   A29        1.71454   0.00002   0.00006   0.00017   0.00024   1.71478
   A30        2.72544  -0.00003  -0.00031  -0.00022  -0.00053   2.72491
   A31        1.59540  -0.00001   0.00003  -0.00002   0.00002   1.59541
   A32        1.83766   0.00000   0.00023   0.00006   0.00029   1.83795
   A33        1.72221   0.00000  -0.00026  -0.00002  -0.00028   1.72193
   A34        1.42051   0.00000  -0.00005   0.00000  -0.00005   1.42046
   A35        2.00619   0.00001   0.00002   0.00001   0.00003   2.00622
   A36        2.13675   0.00001  -0.00001   0.00000  -0.00001   2.13674
   A37        2.14003  -0.00001  -0.00001  -0.00001  -0.00002   2.14001
   A38        1.91523   0.00000   0.00002   0.00001   0.00002   1.91526
   A39        1.87710  -0.00001  -0.00003   0.00000  -0.00003   1.87706
   A40        1.87722   0.00000   0.00001  -0.00001   0.00001   1.87722
   A41        1.95238   0.00001   0.00002   0.00002   0.00004   1.95242
   A42        1.90628   0.00000  -0.00001  -0.00001  -0.00003   1.90625
   A43        1.93395   0.00000   0.00000  -0.00001  -0.00001   1.93394
   A44        1.90495   0.00000  -0.00002   0.00000  -0.00002   1.90493
   A45        1.93547   0.00002   0.00006   0.00001   0.00007   1.93553
   A46        1.92960   0.00000  -0.00001   0.00000  -0.00002   1.92958
   A47        1.89903  -0.00001  -0.00001   0.00000  -0.00001   1.89902
   A48        1.89286   0.00000  -0.00002   0.00000  -0.00002   1.89284
   A49        1.90120  -0.00001   0.00000   0.00000  -0.00001   1.90119
   A50        1.93892  -0.00001  -0.00003  -0.00001  -0.00004   1.93887
   A51        1.86384   0.00001  -0.00007   0.00000  -0.00007   1.86377
   A52        1.93253   0.00000   0.00007   0.00000   0.00008   1.93261
   A53        1.91787   0.00000  -0.00005  -0.00002  -0.00007   1.91779
   A54        1.93804   0.00000   0.00003   0.00001   0.00004   1.93807
   A55        1.86988   0.00000   0.00005   0.00003   0.00008   1.86996
   A56        2.73400   0.00000  -0.00010  -0.00015  -0.00025   2.73375
   A57        1.93841   0.00000  -0.00001   0.00000  -0.00001   1.93840
   A58        1.98839   0.00001   0.00006   0.00002   0.00008   1.98846
   A59        1.33853   0.00000  -0.00006  -0.00004  -0.00010   1.33843
   A60        2.04410   0.00000  -0.00006  -0.00049  -0.00055   2.04355
   A61        2.07359  -0.00001   0.00018   0.00036   0.00054   2.07413
   A62        2.04924   0.00000  -0.00004  -0.00037  -0.00041   2.04883
   A63        2.08269   0.00000  -0.00003   0.00051   0.00048   2.08318
   A64        1.84965   0.00000  -0.00001   0.00001   0.00000   1.84965
   A65        1.61617  -0.00001   0.00002   0.00003   0.00005   1.61622
   A66        2.13277   0.00000  -0.00020   0.00003  -0.00017   2.13260
   A67        1.86132   0.00000  -0.00001   0.00000  -0.00001   1.86132
   A68        3.00359   0.00002   0.00030   0.00013   0.00043   3.00403
   A69        2.95705   0.00000  -0.00089  -0.00025  -0.00114   2.95592
    D1        0.79453   0.00002   0.00053  -0.00020   0.00032   0.79485
    D2        2.99221   0.00004   0.00047  -0.00013   0.00035   2.99255
    D3       -1.28923   0.00002   0.00054  -0.00018   0.00036  -1.28887
    D4       -2.38437   0.00000   0.00049  -0.00019   0.00030  -2.38408
    D5       -0.18669   0.00002   0.00044  -0.00012   0.00032  -0.18637
    D6        1.81505   0.00000   0.00051  -0.00017   0.00034   1.81539
    D7       -0.02937   0.00002   0.00029  -0.00013   0.00015  -0.02922
    D8       -3.13482   0.00004   0.00032  -0.00014   0.00018  -3.13464
    D9       -0.01794  -0.00002  -0.00039   0.00011  -0.00028  -0.01822
   D10        3.08682  -0.00004  -0.00042   0.00012  -0.00031   3.08652
   D11        3.12325   0.00001   0.00024  -0.00023   0.00000   3.12326
   D12        1.03199   0.00001   0.00023  -0.00025  -0.00001   1.03197
   D13       -1.09637   0.00002   0.00030  -0.00029   0.00001  -1.09636
   D14        0.97332  -0.00001   0.00025  -0.00028  -0.00004   0.97328
   D15       -1.11795  -0.00001   0.00024  -0.00030  -0.00006  -1.11800
   D16        3.03688   0.00000   0.00031  -0.00035  -0.00003   3.03685
   D17       -1.11935   0.00000   0.00022  -0.00026  -0.00005  -1.11940
   D18        3.07257  -0.00001   0.00021  -0.00028  -0.00006   3.07251
   D19        0.94421   0.00000   0.00028  -0.00032  -0.00004   0.94417
   D20        2.47101  -0.00002  -0.00028  -0.00001  -0.00029   2.47072
   D21       -1.74692  -0.00001  -0.00030   0.00002  -0.00028  -1.74720
   D22        0.29104  -0.00001  -0.00025   0.00007  -0.00018   0.29086
   D23       -1.60429  -0.00002  -0.00033   0.00003  -0.00030  -1.60459
   D24        0.46096  -0.00001  -0.00035   0.00006  -0.00029   0.46067
   D25        2.49892  -0.00001  -0.00029   0.00011  -0.00018   2.49874
   D26        0.50274   0.00000  -0.00033   0.00003  -0.00030   0.50244
   D27        2.56799   0.00001  -0.00034   0.00005  -0.00029   2.56770
   D28       -1.67723   0.00001  -0.00029   0.00011  -0.00018  -1.67741
   D29       -2.26216   0.00002   0.00034   0.00073   0.00107  -2.26109
   D30        1.92334   0.00000   0.00037   0.00070   0.00106   1.92441
   D31       -0.07241   0.00000   0.00035   0.00067   0.00102  -0.07139
   D32       -0.24861   0.00000   0.00008  -0.00002   0.00006  -0.24855
   D33       -1.94441  -0.00002   0.00004  -0.00022  -0.00018  -1.94459
   D34        2.47131  -0.00002  -0.00023  -0.00025  -0.00048   2.47083
   D35        0.87811  -0.00001   0.00000  -0.00030  -0.00030   0.87781
   D36       -2.42299   0.00003   0.00012   0.00005   0.00016  -2.42282
   D37        2.16441   0.00000   0.00008  -0.00015  -0.00008   2.16433
   D38        0.29694   0.00000  -0.00020  -0.00018  -0.00038   0.29656
   D39       -1.29626   0.00001   0.00003  -0.00023  -0.00020  -1.29646
   D40        1.84228   0.00002   0.00010   0.00003   0.00014   1.84242
   D41        0.14649  -0.00001   0.00007  -0.00017  -0.00010   0.14639
   D42       -1.72098  -0.00001  -0.00021  -0.00019  -0.00040  -1.72138
   D43        2.96901   0.00000   0.00002  -0.00025  -0.00022   2.96878
   D44       -0.10761   0.00000  -0.00024  -0.00050  -0.00074  -0.10835
   D45       -2.10130   0.00000  -0.00017  -0.00007  -0.00025  -2.10155
   D46        1.92365   0.00000  -0.00030   0.00007  -0.00023   1.92342
   D47        0.15128   0.00001   0.00016  -0.00005   0.00012   0.15139
   D48        1.83710   0.00000   0.00033  -0.00021   0.00012   1.83723
   D49       -1.46809   0.00001   0.00025  -0.00010   0.00015  -1.46794
   D50       -2.71863   0.00000   0.00007  -0.00022  -0.00015  -2.71878
   D51       -2.55494   0.00000   0.00004  -0.00018  -0.00014  -2.55508
   D52        1.63711   0.00000   0.00017  -0.00015   0.00002   1.63712
   D53       -0.39290   0.00000   0.00011  -0.00018  -0.00007  -0.39297
   D54       -1.00433   0.00000  -0.00010  -0.00016  -0.00026  -1.00459
   D55       -3.09547   0.00000   0.00003  -0.00013  -0.00010  -3.09557
   D56        1.15771   0.00000  -0.00003  -0.00016  -0.00019   1.15752
   D57        1.96936   0.00000  -0.00019  -0.00005  -0.00024   1.96913
   D58       -0.12178   0.00000  -0.00006  -0.00001  -0.00008  -0.12186
   D59       -2.15178   0.00000  -0.00012  -0.00005  -0.00017  -2.15195
   D60        0.28154   0.00000   0.00012  -0.00002   0.00010   0.28165
   D61       -1.80960   0.00000   0.00025   0.00001   0.00026  -1.80934
   D62        2.44358   0.00000   0.00019  -0.00002   0.00018   2.44376
   D63        1.49443  -0.00001  -0.00027   0.00005  -0.00022   1.49421
   D64        2.59612  -0.00002  -0.00035  -0.00021  -0.00056   2.59556
   D65       -1.96701   0.00000  -0.00029  -0.00004  -0.00033  -1.96734
   D66       -0.14695   0.00000  -0.00003   0.00002  -0.00001  -0.14695
   D67        1.25078   0.00000   0.00016  -0.00002   0.00015   1.25092
   D68       -2.90491   0.00001   0.00018   0.00001   0.00019  -2.90472
   D69       -0.82108   0.00000   0.00016   0.00000   0.00016  -0.82092
   D70       -1.86886   0.00001   0.00018  -0.00002   0.00015  -1.86871
   D71        0.25864   0.00001   0.00019   0.00000   0.00019   0.25883
   D72        2.34247   0.00001   0.00018  -0.00001   0.00017   2.34264
   D73       -3.11058  -0.00001  -0.00007  -0.00002  -0.00009  -3.11067
   D74        0.00901  -0.00001  -0.00008  -0.00001  -0.00009   0.00892
   D75       -0.02644  -0.00001  -0.00008  -0.00002  -0.00010  -0.02654
   D76        3.13879   0.00000  -0.00007  -0.00003  -0.00010   3.13869
   D77       -3.09564   0.00000  -0.00004   0.00005   0.00001  -3.09563
   D78        1.09569   0.00000  -0.00005   0.00005   0.00000   1.09569
   D79       -1.01499   0.00000  -0.00008   0.00005  -0.00003  -1.01502
   D80        1.10567   0.00000  -0.00002   0.00004   0.00001   1.10569
   D81       -0.98618   0.00001  -0.00004   0.00004   0.00000  -0.98618
   D82       -3.09687   0.00000  -0.00006   0.00004  -0.00003  -3.09689
   D83       -1.04181   0.00000  -0.00002   0.00004   0.00002  -1.04179
   D84       -3.13366   0.00001  -0.00004   0.00004   0.00000  -3.13366
   D85        1.03884   0.00000  -0.00006   0.00004  -0.00002   1.03881
   D86       -0.34731  -0.00001  -0.00018   0.00002  -0.00016  -0.34747
   D87        1.71138   0.00000  -0.00033   0.00000  -0.00033   1.71105
   D88       -2.50620   0.00000  -0.00028   0.00002  -0.00026  -2.50646
   D89        1.75692   0.00000  -0.00017   0.00004  -0.00013   1.75679
   D90       -2.46758   0.00001  -0.00032   0.00002  -0.00030  -2.46788
   D91       -0.40198   0.00001  -0.00026   0.00004  -0.00022  -0.40220
   D92       -2.39455   0.00000  -0.00017   0.00003  -0.00014  -2.39469
   D93       -0.33587   0.00000  -0.00032   0.00001  -0.00031  -0.33618
   D94        1.72974   0.00000  -0.00027   0.00003  -0.00024   1.72950
   D95        0.12576   0.00000  -0.00035  -0.00005  -0.00040   0.12535
   D96        2.02376   0.00000  -0.00051  -0.00005  -0.00055   2.02320
   D97       -1.91330   0.00000   0.00000   0.00004   0.00003  -1.91327
   D98       -0.01530   0.00000  -0.00016   0.00004  -0.00012  -0.01542
   D99        2.17032   0.00001  -0.00013   0.00002  -0.00011   2.17022
   D100      -2.21486   0.00001  -0.00029   0.00003  -0.00026  -2.21512
   D101       0.44903   0.00001  -0.00009   0.00066   0.00058   0.44960
   D102       2.61157  -0.00001  -0.00006   0.00066   0.00060   2.61217
   D103      -1.57723   0.00000  -0.00007   0.00065   0.00058  -1.57665
   D104      -0.18761  -0.00001   0.00003  -0.00054  -0.00051  -0.18812
   D105       1.80014   0.00000  -0.00006  -0.00111  -0.00117   1.79898
   D106      -2.20853   0.00000  -0.00015  -0.00094  -0.00109  -2.20961
         Item               Value     Threshold  Converged?
 Maximum Force            0.000044     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.003820     0.001800     NO 
 RMS     Displacement     0.000721     0.001200     YES
 Predicted change in Energy=-1.691982D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  8 06:42:54 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.587136   -0.281300   -1.160439
      2          6           0       -2.748405    0.781177   -0.089173
      3          6           0       -4.065117    0.691137    0.674199
      4          1           0       -4.086334    1.471383    1.426664
      5          1           0       -4.169117   -0.271894    1.164993
      6          1           0       -4.924958    0.847276    0.030223
      7          7           0       -1.574346    0.712118    0.789811
      8          1           0       -2.708159    1.728200   -0.624786
      9          1           0       -1.280778    1.643507    1.069268
     10          1           0       -1.799797    0.204365    1.635089
     11          8           0       -3.575186   -0.540359   -1.970912
     12          1           0       -4.366248   -0.026947   -1.794194
     13          8           0       -1.536885   -0.880923   -1.313102
     14         29           0       -0.041038   -0.320357   -0.055004
     15         17           0       -0.090106   -2.280759    1.450098
     16          6           0        2.408819   -0.334881   -1.317958
     17          6           0        2.601429    0.846762   -0.403305
     18          6           0        2.586218    2.138109   -1.218801
     19          1           0        2.771967    2.978110   -0.558312
     20          1           0        1.624156    2.279355   -1.702853
     21          1           0        3.361329    2.119172   -1.975952
     22          7           0        1.523205    0.816181    0.592269
     23          1           0        3.570702    0.736861    0.074239
     24          1           0        1.859702    0.389953    1.454566
     25          1           0        1.214127    1.754035    0.823239
     26          8           0        3.425892   -0.610293   -2.079693
     27          1           0        3.232829   -1.355704   -2.659073
     28          8           0        1.365188   -0.970745   -1.356682
     29          8           0       -0.111764    3.216364    1.400514
     30          8           0        2.285268   -0.769706    2.943402
     31          1           0       -0.052752    3.533238    2.301198
     32          1           0        1.648302   -1.437867    2.661979
     33          1           0        3.128915   -1.210933    3.019710
     34          1           0       -0.219108    3.994223    0.854237
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517391   0.000000
     3  C    2.548717   1.524655   0.000000
     4  H    3.465919   2.136398   1.084176   0.000000
     5  H    2.812541   2.168020   1.085874   1.764749   0.000000
     6  H    2.856006   2.180827   1.085547   1.744376   1.763957
     7  N    2.411658   1.468263   2.493541   2.700398   2.800335
     8  H    2.083185   1.088740   2.145739   2.484707   3.055828
     9  H    3.222273   2.059011   2.969113   2.833461   3.467048
    10  H    2.944614   2.050768   2.508372   2.622408   2.462009
    11  O    1.303925   2.443555   2.958585   3.981444   3.202925
    12  H    1.905670   2.485473   2.588299   3.563323   2.975844
    13  O    1.218967   2.393399   3.579482   4.420333   3.666131
    14  Cu   2.775991   2.923077   4.212846   4.665843   4.304855
    15  Cl   4.128911   4.337207   5.023435   5.481693   4.555782
    16  C    4.998725   5.417791   6.850785   7.278911   7.031234
    17  C    5.363486   5.359451   6.754856   6.961689   7.039264
    18  C    5.711439   5.619211   7.065227   7.208742   7.558117
    19  H    6.301293   5.959960   7.314031   7.297030   7.855632
    20  H    4.958441   4.895691   6.367153   6.561737   6.949491
    21  H    6.466186   6.532919   8.013407   8.213715   8.502373
    22  N    4.601234   4.325765   5.590322   5.708978   5.823611
    23  H    6.362393   6.321375   7.659489   7.810171   7.881125
    24  H    5.202231   4.875535   5.983575   6.043642   6.071948
    25  H    4.746279   4.180982   5.387242   5.342181   5.761987
    26  O    6.091778   6.634780   8.086585   8.547599   8.265994
    27  H    6.105099   6.851701   8.280113   8.846232   8.401602
    28  O    4.016804   4.647307   6.031131   6.590151   6.121745
    29  O    4.991953   3.886024   4.746926   4.340835   5.355887
    30  O    6.389082   6.077797   6.900053   6.922447   6.713392
    31  H    5.740796   4.533681   5.179164   4.613658   5.719655
    32  H    5.821294   5.641279   6.413040   6.547960   6.119054
    33  H    7.142205   6.940932   7.802140   7.860816   7.588348
    34  H    5.286451   4.196550   5.072926   4.652723   5.822275
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438291   0.000000
     8  H    2.473714   2.078230   0.000000
     9  H    3.872162   1.015758   2.216846   0.000000
    10  H    3.571493   1.011502   2.873018   1.631155   0.000000
    11  O    2.784233   3.632306   2.776715   4.390474   4.087769
    12  H    2.098790   3.875308   2.682780   4.528791   4.289540
    13  O    4.033637   2.638451   2.941629   3.480520   3.152587
    14  Cu   5.022281   2.032424   3.410978   2.580253   2.494991
    15  Cl   5.930974   3.405328   5.218343   4.118568   3.022103
    16  C    7.549793   4.626499   5.560599   4.819336   5.169499
    17  C    7.538863   4.344969   5.386810   4.227861   4.892701
    18  C    7.722957   4.835107   5.343342   4.520348   5.578636
    19  H    8.008089   5.083561   5.621253   4.566720   5.779767
    20  H    6.924254   4.347415   4.498328   4.065415   5.212571
    21  H    8.620035   5.830106   6.230345   5.572144   6.583565
    22  N    6.472687   3.105588   4.496382   2.962148   3.536119
    23  H    8.496491   5.194629   6.394958   5.034774   5.618013
    24  H    6.947626   3.512603   5.194225   3.403303   3.668646
    25  H    6.256153   2.976960   4.181121   2.509442   3.484869
    26  O    8.735728   5.914829   6.723978   6.094942   6.463056
    27  H    8.867633   6.267345   6.996008   6.577875   6.797129
    28  O    6.692880   4.010027   4.940864   4.440797   4.510954
    29  O    5.536886   2.963673   3.613550   1.987510   3.460726
    30  O    7.942833   4.661585   6.626146   4.696026   4.398665
    31  H    6.009169   3.543764   4.344046   2.568421   3.818019
    32  H    7.440146   4.302663   6.309165   4.539946   3.954847
    33  H    8.833919   5.548985   7.482799   5.603342   5.311539
    34  H    5.720778   3.551483   3.676649   2.588290   4.179872
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959479   0.000000
    13  O    2.168725   2.994331   0.000000
    14  Cu   4.026078   4.671007   2.033373   0.000000
    15  Cl   5.184408   5.821554   3.418770   2.472027   0.000000
    16  C    6.023029   6.798761   3.983311   2.756277   4.206328
    17  C    6.521661   7.158663   4.575836   2.909659   4.523367
    18  C    6.760381   7.304472   5.111108   3.781660   5.814819
    19  H    7.393335   7.842951   5.833357   4.364195   6.315131
    20  H    5.920793   6.419681   4.486807   3.499540   5.802968
    21  H    7.428887   8.022113   5.782080   4.606240   6.558172
    22  N    5.865465   6.410283   3.984313   2.039004   3.595786
    23  H    7.541727   8.189604   5.534382   3.765512   4.939689
    24  H    6.491332   7.034963   4.562008   2.529062   3.306732
    25  H    6.000753   6.415873   4.367496   2.578730   4.286436
    26  O    7.002271   7.819158   5.028922   4.025299   5.254724
    27  H    6.891111   7.762704   4.978677   4.309446   5.364970
    28  O    4.996980   5.825077   2.903790   2.023572   3.422284
    29  O    6.121663   6.231039   5.116878   3.825170   5.497390
    30  O    7.651666   8.199949   5.721804   3.821524   3.186790
    31  H    6.874057   6.932056   5.894967   4.516859   5.876081
    32  H    7.039461   7.617282   5.124146   3.388907   2.280610
    33  H    8.384565   8.986265   6.375880   4.505063   3.737686
    34  H    6.309291   6.354743   5.495538   4.412938   6.304529
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506641   0.000000
    18  C    2.481327   1.527365   0.000000
    19  H    3.418311   2.143772   1.084597   0.000000
    20  H    2.756460   2.167075   1.086195   1.765136   0.000000
    21  H    2.713413   2.160948   1.083713   1.759211   1.765790
    22  N    2.399629   1.467879   2.481424   2.749033   2.723720
    23  H    2.106374   1.086101   2.145847   2.461970   3.053914
    24  H    2.917842   2.051955   3.275785   3.403302   3.687088
    25  H    3.221115   2.062077   2.489995   2.415349   2.612514
    26  O    1.300204   2.369182   2.999983   3.952069   3.426124
    27  H    1.876076   3.215278   3.833956   4.838133   4.088501
    28  O    1.222697   2.395944   3.342887   4.267303   3.278726
    29  O    5.133690   4.028672   3.911848   3.494234   3.677267
    30  O    4.285268   3.730063   5.086246   5.152185   5.596564
    31  H    5.841230   4.645016   4.615294   4.057586   4.518481
    32  H    4.199388   3.940044   5.359827   5.579763   5.733244
    33  H    4.483454   4.028570   5.429142   5.520664   6.062096
    34  H    5.510496   4.409462   3.951265   3.460392   3.588468
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416467   0.000000
    23  H    2.481513   2.113502   0.000000
    24  H    4.124747   1.019048   2.225572   0.000000
    25  H    3.546727   1.014124   2.673779   1.635867   0.000000
    26  O    2.732199   3.576929   2.544645   3.993048   4.348444
    27  H    3.543717   4.267449   3.458899   4.674915   5.086466
    28  O    3.730370   2.648864   3.134923   3.162144   3.492749
    29  O    4.966561   3.014509   4.633303   3.446477   2.056609
    30  O    5.805478   2.936598   3.486285   1.934566   3.465790
    31  H    5.652393   3.575819   5.090039   3.775514   2.637216
    32  H    6.090763   3.062692   3.888633   2.200787   3.709139
    33  H    6.008349   3.546825   3.558775   2.573599   4.157154
    34  H    4.934097   3.633762   5.057812   4.203880   2.659617
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963635   0.000000
    28  O    2.213407   2.309220   0.000000
    29  O    6.266590   6.969244   5.226413   0.000000
    30  O    5.153438   5.712179   4.402009   4.900513   0.000000
    31  H    6.961467   7.700720   5.972981   0.956621   4.939038
    32  H    5.131097   5.552573   4.055612   5.133323   0.965072
    33  H    5.143236   5.681578   4.724534   5.720556   0.955115
    34  H    6.564719   7.271928   5.661188   0.956558   5.773346
                   31         32         33         34
    31  H    0.000000
    32  H    5.266464   0.000000
    33  H    5.757293   1.540027   0.000000
    34  H    1.527703   6.021856   6.556841   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.09D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.584824   -0.309744   -1.154330
      2          6           0       -2.746992    0.774190   -0.104919
      3          6           0       -4.063961    0.699064    0.659620
      4          1           0       -4.085824    1.494418    1.396079
      5          1           0       -4.167719   -0.253851    1.169827
      6          1           0       -4.923620    0.841702    0.012277
      7          7           0       -1.573245    0.723531    0.775734
      8          1           0       -2.706963    1.710161   -0.659636
      9          1           0       -1.280207    1.660537    1.036334
     10          1           0       -1.798798    0.232942    1.631061
     11          8           0       -3.572439   -0.585659   -1.959753
     12          1           0       -4.363801   -0.069128   -1.793799
     13          8           0       -1.534243   -0.911861   -1.294385
     14         29           0       -0.039141   -0.325180   -0.047357
     15         17           0       -0.087914   -2.254641    1.497221
     16          6           0        2.411216   -0.364221   -1.308819
     17          6           0        2.602936    0.835838   -0.418273
     18          6           0        2.587461    2.110354   -1.259827
     19          1           0        2.772573    2.963677   -0.616459
     20          1           0        1.625525    2.241301   -1.747015
     21          1           0        3.362877    2.076403   -2.016141
     22          7           0        1.524336    0.824983    0.577304
     23          1           0        3.572071    0.736100    0.061774
     24          1           0        1.860687    0.416506    1.448207
     25          1           0        1.214744    1.767191    0.789066
     26          8           0        3.428711   -0.654576   -2.064416
     27          1           0        3.236211   -1.411685   -2.628616
     28          8           0        1.367888   -1.001218   -1.335023
     29          8           0       -0.112032    3.240332    1.336023
     30          8           0        2.286192   -0.712490    2.960444
     31          1           0       -0.053515    3.575455    2.230110
     32          1           0        1.649638   -1.386520    2.692402
     33          1           0        3.130008   -1.151689    3.046017
     34          1           0       -0.219512    4.006889    0.774024
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4517666      0.2635329      0.2618219
 Leave Link  202 at Tue Jun  8 06:42:54 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.8413100853 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2646
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     155
 GePol: Fraction of low-weight points (<1% of avg)   =       5.86%
 GePol: Cavity surface area                          =    351.876 Ang**2
 GePol: Cavity volume                                =    360.776 Ang**3
 Leave Link  301 at Tue Jun  8 06:42:55 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.30D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.78D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  8 06:42:58 2021, MaxMem=  4294967296 cpu:        47.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  8 06:42:58 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.002486   -0.000047   -0.000123 Ang=  -0.29 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Leave Link  401 at Tue Jun  8 06:43:00 2021, MaxMem=  4294967296 cpu:        15.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21003948.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2645.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.89D-15 for   2166    326.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.66D-15 for   2611.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.54D-09 for   1291    516.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    794.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.32D-15 for   1208    177.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    203.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.27D-16 for   1598    254.
 E= -2900.40883228932    
 DIIS: error= 5.85D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40883228932     IErMin= 1 ErrMin= 5.85D-05
 ErrMax= 5.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-06 BMatP= 7.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=4.58D-05 MaxDP=6.15D-03              OVMax= 2.14D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.00D-05    CP:  1.00D+00
 E= -2900.40883338256     Delta-E=       -0.000001093236 Rises=F Damp=F
 DIIS: error= 4.06D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40883338256     IErMin= 2 ErrMin= 4.06D-06
 ErrMax= 4.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-08 BMatP= 7.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.420D-01 0.104D+01
 Coeff:     -0.420D-01 0.104D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.80D-06 MaxDP=7.33D-04 DE=-1.09D-06 OVMax= 5.22D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.06D-06    CP:  1.00D+00  1.05D+00
 E= -2900.40883342438     Delta-E=       -0.000000041826 Rises=F Damp=F
 DIIS: error= 2.56D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40883342438     IErMin= 3 ErrMin= 2.56D-06
 ErrMax= 2.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 8.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-01 0.228D+00 0.788D+00
 Coeff:     -0.161D-01 0.228D+00 0.788D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.44D-06 MaxDP=4.56D-04 DE=-4.18D-08 OVMax= 2.13D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.56D-06    CP:  1.00D+00  1.07D+00  1.05D+00
 E= -2900.40883342867     Delta-E=       -0.000000004290 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40883342867     IErMin= 4 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-09 BMatP= 1.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.755D-03-0.111D+00 0.403D+00 0.708D+00
 Coeff:      0.755D-03-0.111D+00 0.403D+00 0.708D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.76D-07 MaxDP=1.42D-04 DE=-4.29D-09 OVMax= 1.40D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.70D-07    CP:  1.00D+00  1.06D+00  1.11D+00  7.88D-01
 E= -2900.40883343129     Delta-E=       -0.000000002615 Rises=F Damp=F
 DIIS: error= 8.45D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40883343129     IErMin= 5 ErrMin= 8.45D-07
 ErrMax= 8.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-10 BMatP= 8.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.998D-03-0.580D-01 0.139D+00 0.299D+00 0.619D+00
 Coeff:      0.998D-03-0.580D-01 0.139D+00 0.299D+00 0.619D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.51D-07 MaxDP=1.12D-04 DE=-2.61D-09 OVMax= 9.70D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.87D-07    CP:  1.00D+00  1.06D+00  1.12D+00  8.23D-01  8.39D-01
 E= -2900.40883343183     Delta-E=       -0.000000000547 Rises=F Damp=F
 DIIS: error= 7.75D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40883343183     IErMin= 6 ErrMin= 7.75D-07
 ErrMax= 7.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-10 BMatP= 8.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.889D-05 0.274D-01-0.125D+00-0.196D+00 0.236D+00 0.106D+01
 Coeff:      0.889D-05 0.274D-01-0.125D+00-0.196D+00 0.236D+00 0.106D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.89D-07 MaxDP=5.43D-05 DE=-5.47D-10 OVMax= 1.84D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.80D-07    CP:  1.00D+00  1.06D+00  1.11D+00  7.34D-01  1.31D+00
                    CP:  1.72D+00
 E= -2900.40883343287     Delta-E=       -0.000000001037 Rises=F Damp=F
 DIIS: error= 6.93D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40883343287     IErMin= 7 ErrMin= 6.93D-07
 ErrMax= 6.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 4.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.535D-03 0.345D-01-0.855D-01-0.175D+00-0.341D+00 0.132D+00
 Coeff-Com:  0.144D+01
 Coeff:     -0.535D-03 0.345D-01-0.855D-01-0.175D+00-0.341D+00 0.132D+00
 Coeff:      0.144D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.30D-07 MaxDP=7.64D-05 DE=-1.04D-09 OVMax= 2.75D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.55D-07    CP:  1.00D+00  1.06D+00  1.08D+00  7.27D-01  1.85D+00
                    CP:  2.88D+00  1.83D+00
 E= -2900.40883343393     Delta-E=       -0.000000001058 Rises=F Damp=F
 DIIS: error= 5.56D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40883343393     IErMin= 8 ErrMin= 5.56D-07
 ErrMax= 5.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 3.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-03-0.118D-01 0.959D-01 0.130D+00-0.434D+00-0.120D+01
 Coeff-Com:  0.769D+00 0.165D+01
 Coeff:     -0.334D-03-0.118D-01 0.959D-01 0.130D+00-0.434D+00-0.120D+01
 Coeff:      0.769D+00 0.165D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.96D-07 MaxDP=8.85D-05 DE=-1.06D-09 OVMax= 4.90D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.71D-07    CP:  1.00D+00  1.06D+00  1.04D+00  5.98D-01  2.81D+00
                    CP:  3.00D+00  3.00D+00  2.20D+00
 E= -2900.40883343549     Delta-E=       -0.000000001559 Rises=F Damp=F
 DIIS: error= 3.24D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40883343549     IErMin= 9 ErrMin= 3.24D-07
 ErrMax= 3.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 2.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-03-0.396D-01 0.144D+00 0.247D+00 0.114D-02-0.103D+01
 Coeff-Com: -0.642D+00 0.113D+01 0.118D+01
 Coeff:      0.239D-03-0.396D-01 0.144D+00 0.247D+00 0.114D-02-0.103D+01
 Coeff:     -0.642D+00 0.113D+01 0.118D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.27D-07 MaxDP=1.01D-04 DE=-1.56D-09 OVMax= 5.09D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.01D-07    CP:  1.00D+00  1.06D+00  1.02D+00  4.70D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00
 E= -2900.40883343627     Delta-E=       -0.000000000780 Rises=F Damp=F
 DIIS: error= 9.11D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40883343627     IErMin=10 ErrMin= 9.11D-08
 ErrMax= 9.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-03-0.120D-01 0.273D-01 0.567D-01 0.129D+00-0.517D-01
 Coeff-Com: -0.466D+00-0.385D-01 0.458D+00 0.897D+00
 Coeff:      0.189D-03-0.120D-01 0.273D-01 0.567D-01 0.129D+00-0.517D-01
 Coeff:     -0.466D+00-0.385D-01 0.458D+00 0.897D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.88D-07 MaxDP=2.74D-05 DE=-7.80D-10 OVMax= 1.57D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.47D-08    CP:  1.00D+00  1.06D+00  1.01D+00  4.31D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00  1.41D+00
 E= -2900.40883343622     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 5.04D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2900.40883343627     IErMin=11 ErrMin= 5.04D-08
 ErrMax= 5.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 1.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-05 0.348D-02-0.152D-01-0.245D-01 0.189D-01 0.132D+00
 Coeff-Com:  0.183D-01-0.162D+00-0.957D-01 0.147D+00 0.978D+00
 Coeff:     -0.165D-05 0.348D-02-0.152D-01-0.245D-01 0.189D-01 0.132D+00
 Coeff:      0.183D-01-0.162D+00-0.957D-01 0.147D+00 0.978D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.49D-08 MaxDP=5.03D-06 DE= 4.27D-11 OVMax= 2.68D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.58D-08    CP:  1.00D+00  1.06D+00  1.00D+00  4.39D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.69D+00  1.50D+00
                    CP:  1.34D+00
 E= -2900.40883343632     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 4.78D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2900.40883343632     IErMin=12 ErrMin= 4.78D-08
 ErrMax= 4.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 2.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-04 0.173D-02-0.397D-02-0.843D-02-0.150D-01 0.485D-02
 Coeff-Com:  0.702D-01-0.382D-02-0.628D-01-0.118D+00 0.374D-01 0.110D+01
 Coeff:     -0.252D-04 0.173D-02-0.397D-02-0.843D-02-0.150D-01 0.485D-02
 Coeff:      0.702D-01-0.382D-02-0.628D-01-0.118D+00 0.374D-01 0.110D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.38D-08 MaxDP=1.99D-06 DE=-1.00D-10 OVMax= 1.23D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  1.06D+00  1.01D+00  4.40D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.70D+00  1.52D+00
                    CP:  1.37D+00  1.47D+00
 E= -2900.40883343632     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 4.25D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2900.40883343632     IErMin=13 ErrMin= 4.25D-08
 ErrMax= 4.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-13 BMatP= 1.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.859D-05-0.350D-02 0.141D-01 0.235D-01-0.138D-01-0.111D+00
 Coeff-Com: -0.381D-01 0.141D+00 0.981D-01-0.840D-01-0.845D+00-0.359D+00
 Coeff-Com:  0.218D+01
 Coeff:      0.859D-05-0.350D-02 0.141D-01 0.235D-01-0.138D-01-0.111D+00
 Coeff:     -0.381D-01 0.141D+00 0.981D-01-0.840D-01-0.845D+00-0.359D+00
 Coeff:      0.218D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.22D-08 MaxDP=5.43D-06 DE= 1.82D-12 OVMax= 3.14D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.16D-09    CP:  1.00D+00  1.06D+00  1.01D+00  4.50D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.72D+00  1.56D+00
                    CP:  1.60D+00  2.70D+00  2.67D+00
 E= -2900.40883343632     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.79D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2900.40883343632     IErMin=14 ErrMin= 2.79D-08
 ErrMax= 2.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-13 BMatP= 9.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.260D-04-0.318D-02 0.101D-01 0.188D-01 0.516D-02-0.516D-01
 Coeff-Com: -0.847D-01 0.718D-01 0.987D-01 0.690D-01-0.444D+00-0.116D+01
 Coeff-Com:  0.105D+01 0.142D+01
 Coeff:      0.260D-04-0.318D-02 0.101D-01 0.188D-01 0.516D-02-0.516D-01
 Coeff:     -0.847D-01 0.718D-01 0.987D-01 0.690D-01-0.444D+00-0.116D+01
 Coeff:      0.105D+01 0.142D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.29D-08 MaxDP=7.41D-06 DE=-1.82D-12 OVMax= 3.70D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.58D-08    CP:  1.00D+00  1.06D+00  1.01D+00  4.66D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.72D+00  1.61D+00
                    CP:  1.92D+00  3.00D+00  3.00D+00  2.33D+00
 E= -2900.40883343640     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 1.11D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2900.40883343640     IErMin=15 ErrMin= 1.11D-08
 ErrMax= 1.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 5.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.812D-06 0.104D-02-0.467D-02-0.728D-02 0.729D-02 0.446D-01
 Coeff-Com: -0.291D-02-0.514D-01-0.252D-01 0.563D-01 0.297D+00-0.602D-01
 Coeff-Com: -0.799D+00 0.283D+00 0.126D+01
 Coeff:      0.812D-06 0.104D-02-0.467D-02-0.728D-02 0.729D-02 0.446D-01
 Coeff:     -0.291D-02-0.514D-01-0.252D-01 0.563D-01 0.297D+00-0.602D-01
 Coeff:     -0.799D+00 0.283D+00 0.126D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.67D-08 MaxDP=3.56D-06 DE=-7.37D-11 OVMax= 2.02D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.64D-09    CP:  1.00D+00  1.06D+00  1.01D+00  4.73D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  1.63D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
 E= -2900.40883343638     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 1.77D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2900.40883343640     IErMin=16 ErrMin= 1.77D-09
 ErrMax= 1.77D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 1.13D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-05 0.796D-03-0.300D-02-0.502D-02 0.992D-03 0.231D-01
 Coeff-Com:  0.944D-02-0.257D-01-0.222D-01 0.940D-02 0.159D+00 0.145D+00
 Coeff-Com: -0.415D+00-0.104D+00 0.415D+00 0.812D+00
 Coeff:     -0.342D-05 0.796D-03-0.300D-02-0.502D-02 0.992D-03 0.231D-01
 Coeff:      0.944D-02-0.257D-01-0.222D-01 0.940D-02 0.159D+00 0.145D+00
 Coeff:     -0.415D+00-0.104D+00 0.415D+00 0.812D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.52D-09 MaxDP=5.30D-07 DE= 1.64D-11 OVMax= 3.19D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2900.40883344     A.U. after   16 cycles
            NFock= 16  Conv=0.45D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890802079720D+03 PE=-1.074467566998D+04 EE= 3.014623446737D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Tue Jun  8 06:46:31 2021, MaxMem=  4294967296 cpu:      3336.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13394103D+03


 **** Warning!!: The largest beta MO coefficient is  0.13382932D+03

 Leave Link  801 at Tue Jun  8 06:46:31 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  8 06:46:33 2021, MaxMem=  4294967296 cpu:        31.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  8 06:46:34 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  8 06:53:47 2021, MaxMem=  4294967296 cpu:      6903.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.80D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.51D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 7.06D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.02D-03 3.97D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.21D-05 5.61D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.77D-07 4.09D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.20D-09 2.50D-06.
     35 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.60D-11 2.02D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.21D-13 1.66D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.32D-15 2.97D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 1.22D-15 2.02D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   752 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  8 07:26:02 2021, MaxMem=  4294967296 cpu:     30723.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Tue Jun  8 07:26:19 2021, MaxMem=  4294967296 cpu:       255.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  8 07:26:20 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  8 07:31:42 2021, MaxMem=  4294967296 cpu:      5091.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.45288888D-01 6.16422385D+00-1.24499475D+00
 Polarizability= 1.96030160D+02 5.25999980D-02 1.68014915D+02
                -2.18597244D+00 2.01498893D+00 1.63280204D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001714   -0.000011093    0.000007611
      2        6           0.000000522   -0.000002926   -0.000001744
      3        6           0.000000426    0.000017049   -0.000007034
      4        1          -0.000000507    0.000014301   -0.000015693
      5        1          -0.000003428    0.000011668   -0.000018500
      6        1          -0.000001291    0.000000726   -0.000013438
      7        7          -0.000003035    0.000008594   -0.000002104
      8        1          -0.000000946    0.000005760   -0.000024590
      9        1           0.000000236    0.000004547   -0.000007443
     10        1          -0.000007251    0.000003761   -0.000003743
     11        8           0.000003001    0.000004498   -0.000011661
     12        1           0.000009265    0.000020579   -0.000023971
     13        8           0.000002346   -0.000003508   -0.000005594
     14       29          -0.000010813   -0.000003505    0.000005523
     15       17          -0.000007616    0.000002337    0.000002674
     16        6          -0.000001965   -0.000013649    0.000012486
     17        6           0.000010095   -0.000004069    0.000004518
     18        6           0.000009498   -0.000009266    0.000006237
     19        1           0.000005904   -0.000013359    0.000001179
     20        1           0.000004479   -0.000003772   -0.000001626
     21        1           0.000010943   -0.000011683    0.000008002
     22        7           0.000003152    0.000003897    0.000009895
     23        1           0.000000116   -0.000007257    0.000012347
     24        1          -0.000008449    0.000000800    0.000010390
     25        1           0.000001210   -0.000000219    0.000002126
     26        8           0.000005777   -0.000010986    0.000011828
     27        1           0.000004118   -0.000018703    0.000017436
     28        8           0.000009811   -0.000003454    0.000012444
     29        8           0.000000320    0.000008526   -0.000009408
     30        8          -0.000009135   -0.000001200    0.000013089
     31        1          -0.000001871    0.000002224   -0.000005799
     32        1          -0.000013177    0.000002928    0.000008135
     33        1          -0.000013912   -0.000000028    0.000014963
     34        1           0.000003888    0.000006483   -0.000008532
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000024590 RMS     0.000009043
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  8 07:31:42 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000021460 RMS     0.000003990
 Search for a local minimum.
 Step number  18 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .39902D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.51D-06 DEPred=-1.69D-07 R=-2.07D+01
 Trust test=-2.07D+01 RLast= 4.03D-03 DXMaxT set to 5.00D-02
 ITU= -1  1 -1  1 -1  0  0  1  1 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00008   0.00039   0.00131   0.00204   0.00258
     Eigenvalues ---    0.00297   0.00311   0.00327   0.00349   0.00356
     Eigenvalues ---    0.00386   0.00406   0.00454   0.00593   0.00653
     Eigenvalues ---    0.00817   0.00932   0.01088   0.01117   0.01235
     Eigenvalues ---    0.01299   0.01372   0.01503   0.01681   0.01952
     Eigenvalues ---    0.02267   0.02531   0.02882   0.03034   0.03128
     Eigenvalues ---    0.03284   0.03428   0.03533   0.03883   0.04035
     Eigenvalues ---    0.04112   0.04585   0.04664   0.04748   0.04820
     Eigenvalues ---    0.04856   0.04905   0.04961   0.05342   0.05602
     Eigenvalues ---    0.05779   0.06034   0.06782   0.07509   0.07647
     Eigenvalues ---    0.08462   0.08635   0.11789   0.12428   0.12806
     Eigenvalues ---    0.13320   0.13743   0.15855   0.16048   0.16326
     Eigenvalues ---    0.17082   0.17122   0.17887   0.20230   0.21093
     Eigenvalues ---    0.23699   0.25129   0.27310   0.28752   0.29928
     Eigenvalues ---    0.31224   0.31609   0.33703   0.33992   0.36038
     Eigenvalues ---    0.36056   0.36118   0.36296   0.36323   0.36541
     Eigenvalues ---    0.36991   0.37120   0.42090   0.45701   0.45765
     Eigenvalues ---    0.47139   0.50580   0.51132   0.52235   0.55219
     Eigenvalues ---    0.56208   0.57190   0.57863   0.58111   0.78782
     Eigenvalues ---    0.82155
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-1.61118472D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.81D-05 SmlDif=  1.00D-05
 RMS Error=  0.3377837456D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.43773    0.10191    0.27696    0.37506   -0.19167
 Iteration  1 RMS(Cart)=  0.00034087 RMS(Int)=  0.00000020
 Iteration  2 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000018
 ITry= 1 IFail=0 DXMaxC= 1.90D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86745   0.00000   0.00000   0.00000   0.00000   2.86745
    R2        2.46406   0.00000   0.00001   0.00000   0.00001   2.46407
    R3        2.30351   0.00000   0.00000   0.00000   0.00000   2.30351
    R4        2.88118   0.00000   0.00000   0.00001   0.00001   2.88119
    R5        2.77462   0.00000   0.00000   0.00000   0.00000   2.77462
    R6        2.05742   0.00001   0.00000   0.00000   0.00000   2.05742
    R7        2.04880   0.00000   0.00000   0.00000   0.00000   2.04880
    R8        2.05201   0.00000   0.00000   0.00000   0.00000   2.05200
    R9        2.05139   0.00000   0.00000   0.00000  -0.00001   2.05138
   R10        1.91950   0.00000   0.00000   0.00000   0.00000   1.91951
   R11        1.91146   0.00000   0.00000   0.00000   0.00000   1.91146
   R12        3.84072   0.00000   0.00001  -0.00003  -0.00002   3.84071
   R13        3.75585   0.00000   0.00000  -0.00005  -0.00004   3.75581
   R14        1.81315   0.00000   0.00000   0.00000   0.00000   1.81315
   R15        3.84252   0.00001   0.00006  -0.00003   0.00004   3.84255
   R16        4.67145   0.00000  -0.00002  -0.00004  -0.00006   4.67139
   R17        3.85316   0.00001   0.00004   0.00000   0.00003   3.85319
   R18        3.82400   0.00000   0.00002   0.00000   0.00002   3.82401
   R19        2.84714   0.00000   0.00000   0.00000   0.00000   2.84714
   R20        2.45703   0.00000   0.00000   0.00000   0.00000   2.45703
   R21        2.31056  -0.00001   0.00000   0.00000   0.00000   2.31056
   R22        2.88630   0.00000   0.00000   0.00000   0.00000   2.88630
   R23        2.77389   0.00001   0.00000   0.00000   0.00000   2.77389
   R24        2.05243   0.00000   0.00000   0.00000   0.00000   2.05243
   R25        2.04959  -0.00001   0.00000   0.00000   0.00000   2.04959
   R26        2.05261   0.00001   0.00000   0.00000   0.00000   2.05261
   R27        2.04792   0.00000   0.00000   0.00000   0.00000   2.04792
   R28        1.92572   0.00000   0.00000   0.00000   0.00000   1.92572
   R29        1.91642   0.00000   0.00000   0.00000   0.00000   1.91642
   R30        3.65580   0.00000   0.00010  -0.00002   0.00009   3.65589
   R31        3.88643   0.00000  -0.00006   0.00019   0.00013   3.88656
   R32        1.82101   0.00000   0.00000   0.00000   0.00000   1.82101
   R33        1.80775   0.00000   0.00000   0.00000   0.00000   1.80775
   R34        1.80763   0.00000   0.00000   0.00000   0.00000   1.80763
   R35        1.82372   0.00000   0.00000   0.00000   0.00000   1.82372
   R36        1.80491   0.00000   0.00000   0.00000   0.00000   1.80491
    A1        2.09139  -0.00001  -0.00003   0.00001  -0.00002   2.09137
    A2        2.12284   0.00000   0.00002   0.00000   0.00002   2.12285
    A3        2.06837   0.00001   0.00001  -0.00001   0.00000   2.06837
    A4        1.98659   0.00000  -0.00003   0.00000  -0.00004   1.98655
    A5        1.88045   0.00000   0.00002  -0.00001   0.00001   1.88046
    A6        1.83155  -0.00001   0.00002   0.00001   0.00002   1.83158
    A7        1.96931  -0.00001  -0.00005   0.00000  -0.00005   1.96926
    A8        1.90669   0.00000   0.00001   0.00001   0.00002   1.90670
    A9        1.88164   0.00000   0.00005  -0.00001   0.00004   1.88169
   A10        1.89853   0.00000   0.00001  -0.00001   0.00000   1.89853
   A11        1.94055  -0.00001  -0.00005   0.00001  -0.00004   1.94051
   A12        1.95901   0.00001   0.00002   0.00001   0.00003   1.95904
   A13        1.89936   0.00001   0.00002   0.00000   0.00002   1.89938
   A14        1.86786   0.00000   0.00005  -0.00001   0.00004   1.86789
   A15        1.89635   0.00000  -0.00004   0.00001  -0.00003   1.89631
   A16        1.93123   0.00000   0.00001   0.00001   0.00002   1.93125
   A17        1.92374   0.00000  -0.00003   0.00001  -0.00002   1.92372
   A18        1.95876   0.00000   0.00003   0.00000   0.00003   1.95880
   A19        1.87003   0.00000  -0.00002   0.00000  -0.00002   1.87002
   A20        1.94135   0.00000   0.00000   0.00000   0.00000   1.94135
   A21        1.83434   0.00000  -0.00001  -0.00001  -0.00003   1.83432
   A22        2.79780   0.00000   0.00001   0.00010   0.00011   2.79791
   A23        1.98663   0.00000  -0.00001   0.00002   0.00001   1.98664
   A24        2.00504   0.00000  -0.00001   0.00000  -0.00001   2.00503
   A25        1.41238   0.00000  -0.00001   0.00000   0.00000   1.41237
   A26        1.70601   0.00000   0.00016  -0.00008   0.00008   1.70610
   A27        1.73519   0.00000  -0.00001   0.00001   0.00000   1.73519
   A28        2.84019   0.00000  -0.00003  -0.00002  -0.00004   2.84015
   A29        1.71478   0.00000  -0.00010   0.00012   0.00002   1.71480
   A30        2.72491   0.00000   0.00006  -0.00010  -0.00005   2.72486
   A31        1.59541   0.00000   0.00004  -0.00005  -0.00001   1.59541
   A32        1.83795   0.00000   0.00004  -0.00002   0.00002   1.83797
   A33        1.72193  -0.00001  -0.00013   0.00010  -0.00004   1.72189
   A34        1.42046   0.00000  -0.00002   0.00000  -0.00002   1.42044
   A35        2.00622   0.00001   0.00001   0.00000   0.00000   2.00622
   A36        2.13674   0.00000  -0.00001   0.00001   0.00000   2.13674
   A37        2.14001  -0.00001   0.00000   0.00000   0.00000   2.14001
   A38        1.91526   0.00000   0.00000   0.00001   0.00000   1.91526
   A39        1.87706   0.00000  -0.00002   0.00001  -0.00001   1.87705
   A40        1.87722   0.00000   0.00001  -0.00001   0.00000   1.87723
   A41        1.95242   0.00000  -0.00001   0.00002   0.00001   1.95243
   A42        1.90625   0.00000   0.00001  -0.00001   0.00000   1.90625
   A43        1.93394   0.00000   0.00001  -0.00001   0.00000   1.93394
   A44        1.90493   0.00000  -0.00001   0.00001   0.00000   1.90493
   A45        1.93553   0.00001   0.00002  -0.00001   0.00001   1.93554
   A46        1.92958   0.00000   0.00000   0.00000   0.00000   1.92958
   A47        1.89902   0.00000   0.00000   0.00000   0.00000   1.89902
   A48        1.89284   0.00000  -0.00001   0.00000   0.00000   1.89284
   A49        1.90119   0.00000   0.00000   0.00000   0.00000   1.90119
   A50        1.93887   0.00000  -0.00001   0.00000  -0.00001   1.93887
   A51        1.86377   0.00000  -0.00003   0.00001  -0.00002   1.86375
   A52        1.93261   0.00000   0.00004   0.00000   0.00004   1.93265
   A53        1.91779   0.00000  -0.00001  -0.00001  -0.00003   1.91777
   A54        1.93807   0.00000   0.00001   0.00000   0.00001   1.93809
   A55        1.86996   0.00000   0.00000   0.00000   0.00000   1.86996
   A56        2.73375   0.00000   0.00001  -0.00008  -0.00007   2.73368
   A57        1.93840   0.00000   0.00000   0.00000   0.00000   1.93839
   A58        1.98846   0.00000   0.00001   0.00000   0.00001   1.98847
   A59        1.33843   0.00000   0.00001  -0.00004  -0.00003   1.33841
   A60        2.04355   0.00000   0.00017  -0.00049  -0.00032   2.04323
   A61        2.07413   0.00000   0.00003   0.00030   0.00034   2.07446
   A62        2.04883   0.00000   0.00012  -0.00032  -0.00020   2.04863
   A63        2.08318   0.00000  -0.00031   0.00051   0.00020   2.08338
   A64        1.84965   0.00000  -0.00001   0.00001   0.00000   1.84965
   A65        1.61622   0.00000  -0.00002  -0.00001  -0.00003   1.61619
   A66        2.13260   0.00000  -0.00011   0.00003  -0.00008   2.13252
   A67        1.86132   0.00000  -0.00001   0.00000   0.00000   1.86132
   A68        3.00403   0.00001   0.00007   0.00005   0.00012   3.00414
   A69        2.95592  -0.00001  -0.00019   0.00001  -0.00017   2.95574
    D1        0.79485   0.00002   0.00043   0.00004   0.00047   0.79533
    D2        2.99255   0.00001   0.00036   0.00003   0.00039   2.99294
    D3       -1.28887   0.00001   0.00043   0.00003   0.00046  -1.28841
    D4       -2.38408   0.00001   0.00042   0.00006   0.00048  -2.38360
    D5       -0.18637   0.00000   0.00034   0.00005   0.00039  -0.18598
    D6        1.81539   0.00000   0.00041   0.00005   0.00046   1.81585
    D7       -0.02922   0.00001   0.00023   0.00000   0.00024  -0.02898
    D8       -3.13464   0.00002   0.00025  -0.00002   0.00023  -3.13440
    D9       -0.01822   0.00000  -0.00027  -0.00008  -0.00035  -0.01857
   D10        3.08652  -0.00001  -0.00028  -0.00006  -0.00035   3.08617
   D11        3.12326   0.00000   0.00031  -0.00016   0.00016   3.12341
   D12        1.03197   0.00000   0.00031  -0.00015   0.00016   1.03214
   D13       -1.09636   0.00001   0.00039  -0.00017   0.00022  -1.09614
   D14        0.97328   0.00000   0.00036  -0.00015   0.00021   0.97349
   D15       -1.11800   0.00000   0.00036  -0.00014   0.00022  -1.11779
   D16        3.03685   0.00000   0.00043  -0.00016   0.00027   3.03712
   D17       -1.11940   0.00000   0.00032  -0.00014   0.00018  -1.11922
   D18        3.07251   0.00000   0.00032  -0.00014   0.00018   3.07269
   D19        0.94417   0.00000   0.00040  -0.00016   0.00024   0.94441
   D20        2.47072   0.00000  -0.00019   0.00001  -0.00018   2.47053
   D21       -1.74720   0.00000  -0.00022   0.00002  -0.00020  -1.74740
   D22        0.29086   0.00000  -0.00023   0.00001  -0.00023   0.29064
   D23       -1.60459   0.00000  -0.00026   0.00000  -0.00025  -1.60485
   D24        0.46067   0.00000  -0.00028   0.00001  -0.00027   0.46040
   D25        2.49874   0.00000  -0.00030   0.00000  -0.00030   2.49844
   D26        0.50244   0.00000  -0.00025   0.00001  -0.00024   0.50220
   D27        2.56770   0.00000  -0.00027   0.00002  -0.00026   2.56745
   D28       -1.67741   0.00000  -0.00029   0.00000  -0.00028  -1.67770
   D29       -2.26109   0.00000  -0.00123  -0.00017  -0.00140  -2.26250
   D30        1.92441   0.00000  -0.00120  -0.00018  -0.00138   1.92303
   D31       -0.07139   0.00000  -0.00118  -0.00016  -0.00134  -0.07273
   D32       -0.24855   0.00000   0.00010  -0.00003   0.00007  -0.24849
   D33       -1.94459   0.00000   0.00023  -0.00017   0.00006  -1.94452
   D34        2.47083   0.00000   0.00016  -0.00014   0.00002   2.47085
   D35        0.87781   0.00000   0.00029  -0.00018   0.00010   0.87791
   D36       -2.42282   0.00000   0.00006  -0.00005   0.00001  -2.42281
   D37        2.16433   0.00000   0.00019  -0.00018   0.00000   2.16434
   D38        0.29656   0.00000   0.00011  -0.00015  -0.00004   0.29652
   D39       -1.29646   0.00000   0.00024  -0.00019   0.00005  -1.29641
   D40        1.84242   0.00000   0.00008  -0.00004   0.00004   1.84247
   D41        0.14639   0.00000   0.00021  -0.00017   0.00004   0.14643
   D42       -1.72138   0.00000   0.00014  -0.00014   0.00000  -1.72138
   D43        2.96878   0.00000   0.00026  -0.00018   0.00008   2.96886
   D44       -0.10835   0.00000   0.00119   0.00038   0.00157  -0.10678
   D45       -2.10155   0.00000   0.00105   0.00075   0.00179  -2.09976
   D46        1.92342   0.00000   0.00084   0.00095   0.00179   1.92521
   D47        0.15139   0.00000   0.00009   0.00006   0.00015   0.15154
   D48        1.83723   0.00000   0.00027  -0.00004   0.00023   1.83746
   D49       -1.46794   0.00000   0.00014   0.00002   0.00016  -1.46778
   D50       -2.71878   0.00000   0.00014   0.00006   0.00019  -2.71859
   D51       -2.55508   0.00000   0.00012   0.00002   0.00014  -2.55494
   D52        1.63712   0.00000   0.00016   0.00002   0.00018   1.63731
   D53       -0.39297   0.00000   0.00016   0.00001   0.00018  -0.39279
   D54       -1.00459   0.00000   0.00008   0.00004   0.00011  -1.00448
   D55       -3.09557   0.00000   0.00012   0.00004   0.00016  -3.09541
   D56        1.15752   0.00000   0.00012   0.00003   0.00015   1.15767
   D57        1.96913   0.00000  -0.00006   0.00010   0.00004   1.96917
   D58       -0.12186   0.00000  -0.00002   0.00011   0.00009  -0.12177
   D59       -2.15195   0.00000  -0.00002   0.00010   0.00008  -2.15186
   D60        0.28165   0.00000   0.00009   0.00000   0.00009   0.28174
   D61       -1.80934   0.00000   0.00013   0.00001   0.00014  -1.80920
   D62        2.44376   0.00000   0.00013   0.00000   0.00013   2.44389
   D63        1.49421   0.00000  -0.00014   0.00000  -0.00014   1.49407
   D64        2.59556   0.00000   0.00003  -0.00014  -0.00011   2.59545
   D65       -1.96734   0.00000  -0.00008  -0.00002  -0.00010  -1.96744
   D66       -0.14695   0.00000  -0.00002  -0.00004  -0.00007  -0.14702
   D67        1.25092   0.00000   0.00013  -0.00009   0.00004   1.25096
   D68       -2.90472   0.00000   0.00011  -0.00006   0.00004  -2.90468
   D69       -0.82092   0.00000   0.00011  -0.00008   0.00004  -0.82088
   D70       -1.86871   0.00000   0.00014  -0.00011   0.00004  -1.86867
   D71        0.25883   0.00000   0.00012  -0.00008   0.00004   0.25887
   D72        2.34264   0.00000   0.00013  -0.00010   0.00003   2.34267
   D73       -3.11067   0.00000  -0.00001  -0.00001  -0.00002  -3.11068
   D74        0.00892   0.00000  -0.00003   0.00001  -0.00002   0.00890
   D75       -0.02654   0.00000  -0.00005   0.00008   0.00003  -0.02650
   D76        3.13869   0.00000  -0.00003   0.00006   0.00003   3.13873
   D77       -3.09563   0.00000  -0.00007   0.00003  -0.00004  -3.09567
   D78        1.09569   0.00000  -0.00007   0.00002  -0.00005   1.09565
   D79       -1.01502   0.00000  -0.00008   0.00003  -0.00005  -1.01507
   D80        1.10569   0.00000  -0.00004   0.00000  -0.00003   1.10565
   D81       -0.98618   0.00000  -0.00004   0.00000  -0.00004  -0.98622
   D82       -3.09689   0.00000  -0.00005   0.00001  -0.00004  -3.09694
   D83       -1.04179   0.00000  -0.00005   0.00001  -0.00003  -1.04182
   D84       -3.13366   0.00000  -0.00005   0.00001  -0.00004  -3.13370
   D85        1.03881   0.00000  -0.00006   0.00002  -0.00004   1.03877
   D86       -0.34747   0.00000  -0.00013   0.00004  -0.00009  -0.34756
   D87        1.71105   0.00000  -0.00018   0.00005  -0.00014   1.71091
   D88       -2.50646   0.00000  -0.00019   0.00004  -0.00015  -2.50661
   D89        1.75679   0.00000  -0.00015   0.00006  -0.00009   1.75670
   D90       -2.46788   0.00000  -0.00020   0.00007  -0.00014  -2.46802
   D91       -0.40220   0.00000  -0.00021   0.00006  -0.00015  -0.40235
   D92       -2.39469   0.00000  -0.00014   0.00005  -0.00009  -2.39478
   D93       -0.33618   0.00000  -0.00020   0.00006  -0.00014  -0.33631
   D94        1.72950   0.00000  -0.00020   0.00005  -0.00015   1.72935
   D95        0.12535   0.00000  -0.00011  -0.00004  -0.00015   0.12520
   D96        2.02320   0.00000  -0.00018  -0.00003  -0.00021   2.02300
   D97       -1.91327   0.00000  -0.00002  -0.00006  -0.00008  -1.91335
   D98       -0.01542   0.00000  -0.00009  -0.00004  -0.00013  -0.01555
   D99        2.17022   0.00000  -0.00004  -0.00002  -0.00006   2.17016
   D100      -2.21512   0.00000  -0.00011   0.00000  -0.00012  -2.21523
   D101       0.44960   0.00000  -0.00006   0.00061   0.00056   0.45016
   D102       2.61217   0.00000  -0.00003   0.00061   0.00059   2.61276
   D103      -1.57665   0.00000  -0.00004   0.00060   0.00056  -1.57609
   D104      -0.18812   0.00000  -0.00020  -0.00072  -0.00092  -0.18904
   D105       1.79898   0.00000   0.00000  -0.00128  -0.00128   1.79770
   D106      -2.20961   0.00000  -0.00024  -0.00105  -0.00129  -2.21091
         Item               Value     Threshold  Converged?
 Maximum Force            0.000021     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.001896     0.001800     NO 
 RMS     Displacement     0.000341     0.001200     YES
 Predicted change in Energy=-4.834422D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  8 07:31:46 2021, MaxMem=  4294967296 cpu:        58.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.587084   -0.281244   -1.160528
      2          6           0       -2.748459    0.781243   -0.089287
      3          6           0       -4.065131    0.690980    0.674134
      4          1           0       -4.086530    1.471335    1.426481
      5          1           0       -4.168826   -0.272012    1.165066
      6          1           0       -4.925047    0.846736    0.030170
      7          7           0       -1.574400    0.712332    0.789712
      8          1           0       -2.708377    1.728269   -0.624910
      9          1           0       -1.280812    1.643761    1.069020
     10          1           0       -1.799881    0.204741    1.635081
     11          8           0       -3.574974   -0.540096   -1.971268
     12          1           0       -4.365921   -0.026392   -1.794880
     13          8           0       -1.536910   -0.881065   -1.312927
     14         29           0       -0.041095   -0.320354   -0.054825
     15         17           0       -0.090184   -2.280546    1.450497
     16          6           0        2.408778   -0.335042   -1.317774
     17          6           0        2.601347    0.846780   -0.403344
     18          6           0        2.586013    2.137980   -1.219070
     19          1           0        2.771693    2.978112   -0.558729
     20          1           0        1.623940    2.279062   -1.703148
     21          1           0        3.361127    2.118977   -1.976217
     22          7           0        1.523164    0.816290    0.592280
     23          1           0        3.570646    0.737034    0.074182
     24          1           0        1.859715    0.390116    1.454583
     25          1           0        1.214111    1.754161    0.823212
     26          8           0        3.425851   -0.610554   -2.079474
     27          1           0        3.232813   -1.356092   -2.658699
     28          8           0        1.365175   -0.970958   -1.356361
     29          8           0       -0.111762    3.216419    1.400951
     30          8           0        2.285666   -0.769688    2.943255
     31          1           0       -0.052854    3.532613    2.301881
     32          1           0        1.648599   -1.437796    2.661936
     33          1           0        3.129331   -1.210941    3.019216
     34          1           0       -0.218909    3.994701    0.855240
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517391   0.000000
     3  C    2.548692   1.524660   0.000000
     4  H    3.465904   2.136403   1.084176   0.000000
     5  H    2.812540   2.167993   1.085874   1.764758   0.000000
     6  H    2.855901   2.180848   1.085543   1.744397   1.763932
     7  N    2.411672   1.468265   2.493503   2.700436   2.800155
     8  H    2.083205   1.088741   2.145756   2.484659   3.055823
     9  H    3.222247   2.059029   2.969202   2.833649   3.466992
    10  H    2.944707   2.050756   2.508227   2.622316   2.461728
    11  O    1.303928   2.443545   2.958709   3.981488   3.203299
    12  H    1.905679   2.485459   2.588654   3.563484   2.976652
    13  O    1.218966   2.393411   3.579336   4.420262   3.665840
    14  Cu   2.775999   2.923101   4.212724   4.665829   4.304490
    15  Cl   4.129065   4.337270   5.023238   5.481603   4.555326
    16  C    4.998625   5.417782   6.850688   7.278940   7.030884
    17  C    5.363356   5.359417   6.754789   6.961755   7.038952
    18  C    5.711130   5.619051   7.065108   7.208758   7.557778
    19  H    6.300957   5.959756   7.313897   7.297031   7.855290
    20  H    4.958056   4.895495   6.367025   6.561743   6.949156
    21  H    6.465881   6.532769   8.013292   8.213732   8.502040
    22  N    4.601202   4.325798   5.590300   5.709085   5.823336
    23  H    6.362314   6.321374   7.659449   7.810266   7.880839
    24  H    5.202264   4.875631   5.983596   6.043811   6.071699
    25  H    4.746280   4.181050   5.387297   5.342351   5.761792
    26  O    6.091657   6.634760   8.086480   8.547622   8.265637
    27  H    6.104999   6.851692   8.279993   8.846232   8.401230
    28  O    4.016766   4.647329   6.031018   6.590151   6.121379
    29  O    4.992197   3.886265   4.747129   4.341054   5.355796
    30  O    6.389312   6.078167   6.900369   6.922982   6.713427
    31  H    5.740740   4.533653   5.179074   4.613646   5.719156
    32  H    5.821499   5.641584   6.413248   6.548366   6.118994
    33  H    7.142268   6.941182   7.802372   7.861302   7.588316
    34  H    5.287275   4.197269   5.073539   4.653191   5.822600
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438285   0.000000
     8  H    2.473835   2.078265   0.000000
     9  H    3.872326   1.015759   2.216863   0.000000
    10  H    3.571352   1.011503   2.872988   1.631146   0.000000
    11  O    2.784197   3.632338   2.776536   4.390417   4.087968
    12  H    2.098996   3.875361   2.682372   4.528713   4.289827
    13  O    4.033446   2.638450   2.941825   3.480518   3.152599
    14  Cu   5.022182   2.032415   3.411194   2.580246   2.494961
    15  Cl   5.930693   3.405416   5.218510   4.118653   3.022215
    16  C    7.549738   4.626467   5.560808   4.819286   5.169480
    17  C    7.538869   4.344920   5.386955   4.227788   4.892668
    18  C    7.722949   4.834947   5.343356   4.520170   5.578499
    19  H    8.008082   5.083363   5.621179   4.566493   5.779592
    20  H    6.924246   4.347226   4.498326   4.065231   5.212401
    21  H    8.620027   5.829961   6.230374   5.571974   6.583447
    22  N    6.472737   3.105591   4.496576   2.962140   3.536108
    23  H    8.496516   5.194622   6.395108   5.034729   5.618034
    24  H    6.947694   3.512695   5.194459   3.403409   3.668731
    25  H    6.256324   2.976965   4.181343   2.509431   3.484821
    26  O    8.735662   5.914792   6.724180   6.094884   6.463041
    27  H    8.867534   6.267314   6.996236   6.577827   6.797114
    28  O    6.692785   4.010012   4.941120   4.440773   4.510939
    29  O    5.537341   2.963675   3.614016   1.987488   3.460458
    30  O    7.943128   4.662000   6.626618   4.696515   4.399151
    31  H    6.009398   3.543408   4.344371   2.568188   3.817258
    32  H    7.440302   4.303022   6.309561   4.540354   3.955296
    33  H    8.834106   5.549302   7.483144   5.603744   5.311979
    34  H    5.721727   3.551843   3.677636   2.588485   4.179883
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959480   0.000000
    13  O    2.168727   2.994336   0.000000
    14  Cu   4.026082   4.671009   2.033392   0.000000
    15  Cl   5.184728   5.821994   3.418783   2.471994   0.000000
    16  C    6.022822   6.798488   3.983292   2.756290   4.206319
    17  C    6.521407   7.158326   4.575802   2.909668   4.523409
    18  C    6.759856   7.303797   5.110962   3.781609   5.814808
    19  H    7.392782   7.842235   5.833191   4.364123   6.315126
    20  H    5.920155   6.418876   4.486607   3.499467   5.802906
    21  H    7.428337   8.021394   5.781952   4.606213   6.558179
    22  N    5.865370   6.410146   3.984330   2.039022   3.595806
    23  H    7.541539   8.189342   5.534388   3.765553   4.939809
    24  H    6.491347   7.034986   4.562025   2.529062   3.306744
    25  H    6.000671   6.415725   4.367564   2.578779   4.286435
    26  O    7.002015   7.818820   5.028893   4.025312   5.254719
    27  H    6.890890   7.762412   4.978655   4.309453   5.364924
    28  O    4.996881   5.824943   2.903801   2.023580   3.422213
    29  O    6.121854   6.231134   5.117182   3.825315   5.497230
    30  O    7.651951   8.200367   5.721851   3.821544   3.186798
    31  H    6.874015   6.931992   5.894897   4.516586   5.875293
    32  H    7.039755   7.617724   5.124153   3.388883   2.280609
    33  H    8.384668   8.986517   6.375742   4.504939   3.737674
    34  H    6.310047   6.355316   5.496469   4.413562   6.304730
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506641   0.000000
    18  C    2.481328   1.527364   0.000000
    19  H    3.418310   2.143767   1.084596   0.000000
    20  H    2.756451   2.167083   1.086196   1.765136   0.000000
    21  H    2.713434   2.160945   1.083713   1.759209   1.765790
    22  N    2.399621   1.467881   2.481431   2.749022   2.723756
    23  H    2.106378   1.086101   2.145845   2.461977   3.053918
    24  H    2.917753   2.051938   3.275814   3.403359   3.687136
    25  H    3.221151   2.062087   2.490049   2.415343   2.612657
    26  O    1.300204   2.369185   3.000010   3.952101   3.426132
    27  H    1.876075   3.215279   3.833982   4.838164   4.088507
    28  O    1.222696   2.395941   3.342871   4.267277   3.278696
    29  O    5.133952   4.028850   3.912228   3.494489   3.677871
    30  O    4.284908   3.729925   5.086225   5.152292   5.596590
    31  H    5.841257   4.645075   4.615812   4.058156   4.519213
    32  H    4.199051   3.939918   5.359769   5.579808   5.733201
    33  H    4.482842   4.028262   5.428953   5.520667   6.061934
    34  H    5.511206   4.409907   3.951931   3.460703   3.589549
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416471   0.000000
    23  H    2.481491   2.113501   0.000000
    24  H    4.124753   1.019047   2.225566   0.000000
    25  H    3.546769   1.014123   2.673734   1.635865   0.000000
    26  O    2.732250   3.576921   2.544640   3.992953   4.348477
    27  H    3.543777   4.267435   3.458894   4.674797   5.086505
    28  O    3.730381   2.648851   3.134931   3.162040   3.492796
    29  O    4.966951   3.014557   4.633335   3.446387   2.056677
    30  O    5.805360   2.936634   3.486110   1.934612   3.465924
    31  H    5.652942   3.575610   5.089957   3.775066   2.637149
    32  H    6.090636   3.062697   3.888525   2.200803   3.709214
    33  H    6.008031   3.546753   3.558454   2.573594   4.157203
    34  H    4.934789   3.634042   5.057981   4.203917   2.659810
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963635   0.000000
    28  O    2.213406   2.309217   0.000000
    29  O    6.266880   6.969562   5.226685   0.000000
    30  O    5.152975   5.711641   4.401648   4.900552   0.000000
    31  H    6.961572   7.700805   5.972913   0.956621   4.938606
    32  H    5.130684   5.552078   4.055241   5.133290   0.965072
    33  H    5.142473   5.680713   4.723930   5.720575   0.955115
    34  H    6.565454   7.272767   5.662001   0.956558   5.773396
                   31         32         33         34
    31  H    0.000000
    32  H    5.265885   0.000000
    33  H    5.756924   1.540026   0.000000
    34  H    1.527700   6.021939   6.556844   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.54D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.584816   -0.310544   -1.154159
      2          6           0       -2.747088    0.774018   -0.105412
      3          6           0       -4.063967    0.699051    0.659308
      4          1           0       -4.086013    1.494950    1.395172
      5          1           0       -4.167332   -0.253523    1.170228
      6          1           0       -4.923749    0.840868    0.011953
      7          7           0       -1.573286    0.724102    0.775212
      8          1           0       -2.707311    1.709663   -0.660699
      9          1           0       -1.280264    1.661317    1.035085
     10          1           0       -1.798787    0.234174    1.630933
     11          8           0       -3.572305   -0.586796   -1.959628
     12          1           0       -4.363573   -0.069927   -1.794269
     13          8           0       -1.534285   -0.912877   -1.293651
     14         29           0       -0.039174   -0.325218   -0.047064
     15         17           0       -0.087761   -2.253543    1.498885
     16          6           0        2.411124   -0.365034   -1.308645
     17          6           0        2.602788    0.835742   -0.419055
     18          6           0        2.587065    2.109602   -1.261596
     19          1           0        2.772098    2.963448   -0.618901
     20          1           0        1.625080    2.240038   -1.748826
     21          1           0        3.362439    2.075179   -2.017932
     22          7           0        1.524291    0.825512    0.576643
     23          1           0        3.571985    0.736503    0.060971
     24          1           0        1.860773    0.417628    1.447773
     25          1           0        1.214682    1.767845    0.787822
     26          8           0        3.428590   -0.655880   -2.064094
     27          1           0        3.236124   -1.413462   -2.627671
     28          8           0        1.367859   -1.002156   -1.334266
     29          8           0       -0.112128    3.241173    1.334446
     30          8           0        2.286824   -0.710586    2.960498
     31          1           0       -0.053680    3.576160    2.228589
     32          1           0        1.650190   -1.384757    2.693001
     33          1           0        3.130688   -1.149719    3.045936
     34          1           0       -0.219491    4.007823    0.772553
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4517584      0.2635325      0.2618242
 Leave Link  202 at Tue Jun  8 07:31:46 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.8378965309 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2644
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.35D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     154
 GePol: Fraction of low-weight points (<1% of avg)   =       5.82%
 GePol: Cavity surface area                          =    351.883 Ang**2
 GePol: Cavity volume                                =    360.779 Ang**3
 Leave Link  301 at Tue Jun  8 07:31:46 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.30D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.78D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  8 07:31:48 2021, MaxMem=  4294967296 cpu:        23.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  8 07:31:49 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000319   -0.000026   -0.000023 Ang=   0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Leave Link  401 at Tue Jun  8 07:32:08 2021, MaxMem=  4294967296 cpu:       283.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20972208.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.55D-15 for   2628.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.08D-15 for   2262   1127.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.22D-15 for   2642.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.78D-09 for   1289    515.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.00D-15 for    423.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.17D-15 for   1266    455.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    380.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.18D-16 for   2063    277.
 E= -2900.40883336457    
 DIIS: error= 2.55D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40883336457     IErMin= 1 ErrMin= 2.55D-05
 ErrMax= 2.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 1.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=1.91D-05 MaxDP=3.08D-03              OVMax= 1.13D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.78D-05    CP:  1.00D+00
 E= -2900.40883372207     Delta-E=       -0.000000357502 Rises=F Damp=F
 DIIS: error= 2.04D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40883372207     IErMin= 2 ErrMin= 2.04D-06
 ErrMax= 2.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 1.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.682D-01 0.107D+01
 Coeff:     -0.682D-01 0.107D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.02D-06 MaxDP=4.06D-04 DE=-3.58D-07 OVMax= 2.74D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.89D-06    CP:  1.00D+00  9.93D-01
 E= -2900.40883373551     Delta-E=       -0.000000013441 Rises=F Damp=F
 DIIS: error= 8.87D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40883373551     IErMin= 3 ErrMin= 8.87D-07
 ErrMax= 8.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 2.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-01 0.737D-01 0.939D+00
 Coeff:     -0.130D-01 0.737D-01 0.939D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.05D-07 MaxDP=9.98D-05 DE=-1.34D-08 OVMax= 9.70D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.66D-07    CP:  1.00D+00  1.00D+00  1.01D+00
 E= -2900.40883373618     Delta-E=       -0.000000000669 Rises=F Damp=F
 DIIS: error= 6.04D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40883373618     IErMin= 4 ErrMin= 6.04D-07
 ErrMax= 6.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 2.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-02-0.105D+00 0.525D+00 0.578D+00
 Coeff:      0.193D-02-0.105D+00 0.525D+00 0.578D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.34D-07 MaxDP=7.28D-05 DE=-6.69D-10 OVMax= 6.21D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.87D-07    CP:  1.00D+00  1.00D+00  1.03D+00  7.19D-01
 E= -2900.40883373664     Delta-E=       -0.000000000454 Rises=F Damp=F
 DIIS: error= 3.08D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40883373664     IErMin= 5 ErrMin= 3.08D-07
 ErrMax= 3.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 2.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-02-0.408D-01 0.139D+00 0.197D+00 0.703D+00
 Coeff:      0.127D-02-0.408D-01 0.139D+00 0.197D+00 0.703D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.46D-07 MaxDP=3.88D-05 DE=-4.54D-10 OVMax= 5.95D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.06D-08    CP:  1.00D+00  9.99D-01  1.06D+00  7.24D-01  7.94D-01
 E= -2900.40883373671     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 2.80D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40883373671     IErMin= 6 ErrMin= 2.80D-07
 ErrMax= 2.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-11 BMatP= 1.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-03 0.190D-01-0.124D+00-0.117D+00 0.286D+00 0.935D+00
 Coeff:     -0.123D-03 0.190D-01-0.124D+00-0.117D+00 0.286D+00 0.935D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=2.34D-05 DE=-7.09D-11 OVMax= 8.93D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.51D-08    CP:  1.00D+00  1.00D+00  1.07D+00  6.57D-01  1.07D+00
                    CP:  1.55D+00
 E= -2900.40883373669     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 2.42D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -2900.40883373671     IErMin= 7 ErrMin= 2.42D-07
 ErrMax= 2.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 6.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.595D-03 0.203D-01-0.692D-01-0.959D-01-0.318D+00 0.688D-01
 Coeff-Com:  0.139D+01
 Coeff:     -0.595D-03 0.203D-01-0.692D-01-0.959D-01-0.318D+00 0.688D-01
 Coeff:      0.139D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=3.57D-05 DE= 2.09D-11 OVMax= 1.31D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.48D-08    CP:  1.00D+00  1.01D+00  1.06D+00  6.54D-01  1.33D+00
                    CP:  2.46D+00  1.72D+00
 E= -2900.40883373683     Delta-E=       -0.000000000145 Rises=F Damp=F
 DIIS: error= 1.95D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40883373683     IErMin= 8 ErrMin= 1.95D-07
 ErrMax= 1.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 3.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-03-0.626D-02 0.808D-01 0.585D-01-0.482D+00-0.941D+00
 Coeff-Com:  0.897D+00 0.139D+01
 Coeff:     -0.260D-03-0.626D-02 0.808D-01 0.585D-01-0.482D+00-0.941D+00
 Coeff:      0.897D+00 0.139D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=4.33D-05 DE=-1.45D-10 OVMax= 2.05D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.39D-08    CP:  1.00D+00  1.01D+00  1.08D+00  5.49D-01  1.76D+00
                    CP:  3.00D+00  3.00D+00  1.89D+00
 E= -2900.40883373709     Delta-E=       -0.000000000260 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40883373709     IErMin= 9 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 2.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-03-0.219D-01 0.117D+00 0.122D+00-0.983D-01-0.780D+00
 Coeff-Com: -0.488D+00 0.101D+01 0.114D+01
 Coeff:      0.304D-03-0.219D-01 0.117D+00 0.122D+00-0.983D-01-0.780D+00
 Coeff:     -0.488D+00 0.101D+01 0.114D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.75D-07 MaxDP=4.98D-05 DE=-2.60D-10 OVMax= 2.17D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.79D-08    CP:  1.00D+00  1.02D+00  1.10D+00  4.48D-01  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2900.40883373714     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 2.45D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40883373714     IErMin=10 ErrMin= 2.45D-08
 ErrMax= 2.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-03-0.602D-02 0.203D-01 0.268D-01 0.778D-01-0.472D-01
 Coeff-Com: -0.361D+00 0.190D-01 0.382D+00 0.888D+00
 Coeff:      0.164D-03-0.602D-02 0.203D-01 0.268D-01 0.778D-01-0.472D-01
 Coeff:     -0.361D+00 0.190D-01 0.382D+00 0.888D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.94D-08 MaxDP=1.22D-05 DE=-5.00D-11 OVMax= 5.31D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.01D-08    CP:  1.00D+00  1.02D+00  1.11D+00  4.21D-01  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.25D+00
 E= -2900.40883373697     Delta-E=        0.000000000167 Rises=F Damp=F
 DIIS: error= 7.97D-09 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2900.40883373714     IErMin=11 ErrMin= 7.97D-09
 ErrMax= 7.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 1.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-05 0.185D-02-0.131D-01-0.122D-01 0.393D-01 0.112D+00
 Coeff-Com: -0.139D-01-0.174D+00-0.703D-01 0.246D+00 0.884D+00
 Coeff:     -0.272D-05 0.185D-02-0.131D-01-0.122D-01 0.393D-01 0.112D+00
 Coeff:     -0.139D-01-0.174D+00-0.703D-01 0.246D+00 0.884D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=2.05D-06 DE= 1.67D-10 OVMax= 9.35D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.41D-09    CP:  1.00D+00  1.02D+00  1.11D+00  4.21D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.28D+00
                    CP:  1.15D+00
 E= -2900.40883373704     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 7.28D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=10 EnMin= -2900.40883373714     IErMin=12 ErrMin= 7.28D-09
 ErrMax= 7.28D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-14 BMatP= 2.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-04 0.111D-02-0.577D-02-0.619D-02 0.571D-02 0.362D-01
 Coeff-Com:  0.325D-01-0.616D-01-0.499D-01-0.709D-02 0.284D+00 0.771D+00
 Coeff:     -0.152D-04 0.111D-02-0.577D-02-0.619D-02 0.571D-02 0.362D-01
 Coeff:      0.325D-01-0.616D-01-0.499D-01-0.709D-02 0.284D+00 0.771D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.87D-09 MaxDP=4.03D-07 DE=-7.19D-11 OVMax= 1.25D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2900.40883374     A.U. after   12 cycles
            NFock= 12  Conv=0.39D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890802046377D+03 PE=-1.074466870293D+04 EE= 3.014619926287D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Tue Jun  8 07:35:08 2021, MaxMem=  4294967296 cpu:      2743.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13397020D+03


 **** Warning!!: The largest beta MO coefficient is  0.13386731D+03

 Leave Link  801 at Tue Jun  8 07:35:09 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  8 07:35:11 2021, MaxMem=  4294967296 cpu:        34.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  8 07:35:11 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  8 07:42:32 2021, MaxMem=  4294967296 cpu:      6928.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.80D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.51D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 7.07D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.02D-03 3.97D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.21D-05 5.61D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.77D-07 4.09D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.20D-09 2.50D-06.
     35 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.60D-11 2.02D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.21D-13 1.65D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.17D-15 3.17D-09.
      1 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 5.76D-16 1.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   751 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  8 08:14:30 2021, MaxMem=  4294967296 cpu:     30552.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Tue Jun  8 08:14:43 2021, MaxMem=  4294967296 cpu:       203.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  8 08:14:43 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  8 08:20:02 2021, MaxMem=  4294967296 cpu:      5028.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.45646208D-01 6.16336570D+00-1.24928448D+00
 Polarizability= 1.96027324D+02 4.97486927D-02 1.68018643D+02
                -2.18576186D+00 2.00868158D+00 1.63279774D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000498   -0.000005127    0.000005924
      2        6           0.000002454   -0.000003355   -0.000002729
      3        6          -0.000000404    0.000014172   -0.000008954
      4        1          -0.000001255    0.000013726   -0.000015861
      5        1          -0.000005125    0.000011478   -0.000017468
      6        1          -0.000000704    0.000002710   -0.000014655
      7        7          -0.000003439    0.000006519   -0.000001817
      8        1           0.000002256    0.000004322   -0.000022418
      9        1           0.000000035    0.000004343   -0.000005750
     10        1          -0.000006431    0.000004940   -0.000003806
     11        8           0.000003761    0.000005542   -0.000011622
     12        1           0.000006966    0.000019025   -0.000022902
     13        8           0.000002062   -0.000001071   -0.000004669
     14       29          -0.000011132   -0.000007537    0.000002780
     15       17          -0.000008234    0.000003886    0.000003811
     16        6          -0.000002806   -0.000013926    0.000011701
     17        6           0.000008181   -0.000003787    0.000005926
     18        6           0.000009629   -0.000009151    0.000006384
     19        1           0.000006324   -0.000011185    0.000001656
     20        1           0.000004586   -0.000002406   -0.000000238
     21        1           0.000010661   -0.000011873    0.000008045
     22        7           0.000003855    0.000000888    0.000011556
     23        1           0.000000204   -0.000006875    0.000012063
     24        1          -0.000008543    0.000000535    0.000010451
     25        1           0.000001359   -0.000001006    0.000001208
     26        8           0.000005419   -0.000011595    0.000012027
     27        1           0.000004598   -0.000017300    0.000017659
     28        8           0.000010157   -0.000003663    0.000010187
     29        8           0.000000633    0.000007333   -0.000009376
     30        8          -0.000009665   -0.000000881    0.000012060
     31        1          -0.000001417    0.000003342   -0.000005418
     32        1          -0.000013209    0.000003009    0.000008536
     33        1          -0.000013848   -0.000000140    0.000015155
     34        1           0.000003572    0.000005109   -0.000009447
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000022902 RMS     0.000008714
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  8 08:20:03 2021, MaxMem=  4294967296 cpu:         5.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000018492 RMS     0.000003478
 Search for a local minimum.
 Step number  19 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .34780D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.01D-07 DEPred=-4.83D-08 R= 6.22D+00
 Trust test= 6.22D+00 RLast= 4.82D-03 DXMaxT set to 5.00D-02
 ITU=  0 -1  1 -1  1 -1  0  0  1  1 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00008   0.00039   0.00132   0.00204   0.00259
     Eigenvalues ---    0.00298   0.00312   0.00327   0.00349   0.00356
     Eigenvalues ---    0.00386   0.00406   0.00454   0.00593   0.00654
     Eigenvalues ---    0.00818   0.00932   0.01087   0.01117   0.01236
     Eigenvalues ---    0.01299   0.01372   0.01503   0.01680   0.01954
     Eigenvalues ---    0.02267   0.02530   0.02882   0.03034   0.03126
     Eigenvalues ---    0.03285   0.03429   0.03533   0.03884   0.04036
     Eigenvalues ---    0.04112   0.04586   0.04665   0.04748   0.04820
     Eigenvalues ---    0.04856   0.04905   0.04961   0.05342   0.05603
     Eigenvalues ---    0.05780   0.06035   0.06782   0.07509   0.07647
     Eigenvalues ---    0.08463   0.08634   0.11789   0.12428   0.12809
     Eigenvalues ---    0.13320   0.13745   0.15857   0.16048   0.16326
     Eigenvalues ---    0.17082   0.17123   0.17887   0.20231   0.21093
     Eigenvalues ---    0.23699   0.25130   0.27309   0.28754   0.29928
     Eigenvalues ---    0.31225   0.31609   0.33702   0.33992   0.36040
     Eigenvalues ---    0.36057   0.36119   0.36296   0.36323   0.36542
     Eigenvalues ---    0.36992   0.37120   0.42090   0.45701   0.45765
     Eigenvalues ---    0.47138   0.50579   0.51131   0.52234   0.55221
     Eigenvalues ---    0.56208   0.57190   0.57863   0.58111   0.78783
     Eigenvalues ---    0.82156
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-1.20319520D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -4.30D-05 SmlDif=  1.00D-05
 RMS Error=  0.2782331903D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    4.53382   -3.01606   -0.37730   -0.00657   -0.13389
 Iteration  1 RMS(Cart)=  0.00157470 RMS(Int)=  0.00000131
 Iteration  2 RMS(Cart)=  0.00000181 RMS(Int)=  0.00000040
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000040
 ITry= 1 IFail=0 DXMaxC= 7.25D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86745  -0.00001   0.00000  -0.00002  -0.00002   2.86743
    R2        2.46407   0.00000   0.00002   0.00000   0.00002   2.46409
    R3        2.30351   0.00000  -0.00001   0.00000  -0.00001   2.30350
    R4        2.88119   0.00000   0.00002  -0.00001   0.00002   2.88120
    R5        2.77462   0.00000   0.00001   0.00000   0.00001   2.77463
    R6        2.05742   0.00001   0.00001   0.00000   0.00002   2.05744
    R7        2.04880   0.00000   0.00000   0.00000   0.00000   2.04880
    R8        2.05200   0.00000  -0.00001   0.00000  -0.00001   2.05200
    R9        2.05138   0.00000  -0.00002   0.00000  -0.00001   2.05137
   R10        1.91951   0.00000   0.00001   0.00000   0.00001   1.91951
   R11        1.91146   0.00000   0.00001   0.00000   0.00001   1.91147
   R12        3.84071   0.00000  -0.00009   0.00002  -0.00007   3.84064
   R13        3.75581   0.00000  -0.00018   0.00000  -0.00019   3.75562
   R14        1.81315   0.00000   0.00000   0.00000   0.00001   1.81316
   R15        3.84255   0.00000   0.00017   0.00007   0.00023   3.84279
   R16        4.67139   0.00000  -0.00034  -0.00013  -0.00047   4.67092
   R17        3.85319   0.00001   0.00018   0.00005   0.00023   3.85342
   R18        3.82401   0.00000   0.00007   0.00006   0.00013   3.82414
   R19        2.84714   0.00000   0.00000   0.00001   0.00001   2.84715
   R20        2.45703   0.00000   0.00001   0.00000   0.00001   2.45704
   R21        2.31056  -0.00001  -0.00001   0.00000  -0.00001   2.31055
   R22        2.88630   0.00000  -0.00001   0.00000   0.00000   2.88630
   R23        2.77389   0.00001   0.00001   0.00000   0.00002   2.77391
   R24        2.05243   0.00000   0.00000   0.00000   0.00000   2.05243
   R25        2.04959   0.00000  -0.00001   0.00000  -0.00001   2.04958
   R26        2.05261   0.00001   0.00000   0.00000   0.00000   2.05262
   R27        2.04792   0.00000   0.00000   0.00000   0.00000   2.04793
   R28        1.92572   0.00000  -0.00001   0.00000  -0.00001   1.92571
   R29        1.91642   0.00000  -0.00001   0.00000  -0.00001   1.91641
   R30        3.65589   0.00000   0.00039   0.00013   0.00052   3.65641
   R31        3.88656   0.00000   0.00065  -0.00008   0.00057   3.88713
   R32        1.82101   0.00000   0.00000   0.00000   0.00000   1.82101
   R33        1.80775   0.00000   0.00000   0.00000   0.00000   1.80775
   R34        1.80763   0.00000   0.00000   0.00000   0.00000   1.80763
   R35        1.82372   0.00000   0.00000   0.00000   0.00000   1.82372
   R36        1.80491   0.00000   0.00000   0.00000   0.00000   1.80491
    A1        2.09137  -0.00001  -0.00006  -0.00002  -0.00008   2.09130
    A2        2.12285   0.00000   0.00006   0.00000   0.00006   2.12291
    A3        2.06837   0.00001   0.00001   0.00002   0.00002   2.06839
    A4        1.98655   0.00000  -0.00010   0.00001  -0.00009   1.98647
    A5        1.88046   0.00000   0.00004   0.00001   0.00004   1.88050
    A6        1.83158  -0.00001   0.00006  -0.00004   0.00001   1.83159
    A7        1.96926   0.00000  -0.00015   0.00004  -0.00011   1.96915
    A8        1.90670   0.00000   0.00005  -0.00001   0.00004   1.90674
    A9        1.88169   0.00000   0.00013  -0.00001   0.00012   1.88181
   A10        1.89853   0.00000   0.00000   0.00001   0.00001   1.89854
   A11        1.94051  -0.00001  -0.00013   0.00002  -0.00011   1.94040
   A12        1.95904   0.00001   0.00008  -0.00003   0.00005   1.95909
   A13        1.89938   0.00000   0.00005   0.00000   0.00005   1.89943
   A14        1.86789   0.00000   0.00010  -0.00001   0.00009   1.86799
   A15        1.89631   0.00000  -0.00010   0.00001  -0.00009   1.89622
   A16        1.93125   0.00000   0.00006  -0.00002   0.00004   1.93129
   A17        1.92372   0.00000  -0.00006   0.00002  -0.00005   1.92367
   A18        1.95880   0.00000   0.00008  -0.00004   0.00005   1.95884
   A19        1.87002   0.00000  -0.00004   0.00000  -0.00005   1.86997
   A20        1.94135   0.00000   0.00002   0.00000   0.00002   1.94137
   A21        1.83432   0.00000  -0.00007   0.00005  -0.00002   1.83429
   A22        2.79791   0.00000   0.00047   0.00003   0.00050   2.79841
   A23        1.98664   0.00000   0.00003  -0.00003   0.00000   1.98663
   A24        2.00503   0.00000  -0.00006  -0.00002  -0.00009   2.00494
   A25        1.41237   0.00000  -0.00002  -0.00001  -0.00003   1.41234
   A26        1.70610   0.00000   0.00030   0.00013   0.00043   1.70653
   A27        1.73519   0.00000   0.00000  -0.00001  -0.00001   1.73517
   A28        2.84015   0.00000  -0.00019  -0.00005  -0.00025   2.83990
   A29        1.71480   0.00000   0.00015  -0.00002   0.00014   1.71493
   A30        2.72486  -0.00001  -0.00033  -0.00004  -0.00037   2.72450
   A31        1.59541   0.00000  -0.00006   0.00002  -0.00004   1.59536
   A32        1.83797   0.00000   0.00015   0.00005   0.00020   1.83818
   A33        1.72189   0.00000  -0.00010  -0.00007  -0.00018   1.72172
   A34        1.42044   0.00000  -0.00009  -0.00003  -0.00012   1.42032
   A35        2.00622   0.00000   0.00001   0.00001   0.00002   2.00624
   A36        2.13674   0.00000  -0.00001  -0.00001  -0.00002   2.13672
   A37        2.14001  -0.00001   0.00000   0.00000   0.00000   2.14000
   A38        1.91526   0.00000   0.00003   0.00000   0.00003   1.91529
   A39        1.87705   0.00000  -0.00004  -0.00002  -0.00006   1.87699
   A40        1.87723   0.00000   0.00000   0.00001   0.00002   1.87724
   A41        1.95243   0.00000   0.00004  -0.00001   0.00004   1.95246
   A42        1.90625   0.00000  -0.00002   0.00000  -0.00002   1.90623
   A43        1.93394   0.00000  -0.00002   0.00001  -0.00001   1.93393
   A44        1.90493   0.00000  -0.00001   0.00000  -0.00002   1.90491
   A45        1.93554   0.00001   0.00005   0.00002   0.00007   1.93562
   A46        1.92958   0.00000  -0.00002   0.00000  -0.00002   1.92956
   A47        1.89902   0.00000   0.00000  -0.00001  -0.00001   1.89900
   A48        1.89284   0.00000  -0.00001  -0.00001  -0.00002   1.89282
   A49        1.90119   0.00000  -0.00001   0.00000   0.00000   1.90119
   A50        1.93887   0.00000  -0.00004  -0.00003  -0.00006   1.93880
   A51        1.86375   0.00000  -0.00008  -0.00002  -0.00009   1.86366
   A52        1.93265   0.00000   0.00017   0.00004   0.00020   1.93285
   A53        1.91777   0.00000  -0.00012  -0.00001  -0.00013   1.91763
   A54        1.93809   0.00000   0.00004  -0.00001   0.00003   1.93812
   A55        1.86996   0.00000   0.00002   0.00003   0.00005   1.87001
   A56        2.73368   0.00000  -0.00026   0.00007  -0.00020   2.73349
   A57        1.93839   0.00000  -0.00002  -0.00001  -0.00002   1.93837
   A58        1.98847   0.00000   0.00003  -0.00001   0.00003   1.98850
   A59        1.33841   0.00000  -0.00014  -0.00001  -0.00015   1.33825
   A60        2.04323   0.00000  -0.00132   0.00007  -0.00125   2.04198
   A61        2.07446   0.00000   0.00127  -0.00001   0.00126   2.07572
   A62        2.04863   0.00000  -0.00082   0.00001  -0.00082   2.04782
   A63        2.08338   0.00000   0.00097  -0.00006   0.00091   2.08428
   A64        1.84965   0.00000  -0.00001   0.00000  -0.00001   1.84964
   A65        1.61619   0.00000  -0.00011  -0.00002  -0.00013   1.61606
   A66        2.13252   0.00000  -0.00036  -0.00005  -0.00041   2.13211
   A67        1.86132   0.00000  -0.00001   0.00000  -0.00001   1.86130
   A68        3.00414   0.00001   0.00060   0.00013   0.00073   3.00488
   A69        2.95574  -0.00001  -0.00099  -0.00029  -0.00128   2.95446
    D1        0.79533   0.00001   0.00141  -0.00018   0.00122   0.79655
    D2        2.99294   0.00001   0.00117  -0.00012   0.00105   2.99400
    D3       -1.28841   0.00001   0.00136  -0.00015   0.00121  -1.28720
    D4       -2.38360   0.00000   0.00140  -0.00023   0.00117  -2.38243
    D5       -0.18598   0.00000   0.00116  -0.00016   0.00101  -0.18498
    D6        1.81585   0.00000   0.00136  -0.00019   0.00117   1.81701
    D7       -0.02898   0.00001   0.00072  -0.00005   0.00066  -0.02832
    D8       -3.13440   0.00002   0.00072  -0.00001   0.00071  -3.13370
    D9       -0.01857   0.00000  -0.00118   0.00002  -0.00117  -0.01974
   D10        3.08617  -0.00001  -0.00119  -0.00003  -0.00122   3.08495
   D11        3.12341   0.00000   0.00033  -0.00005   0.00029   3.12370
   D12        1.03214   0.00000   0.00035  -0.00007   0.00028   1.03242
   D13       -1.09614   0.00001   0.00051  -0.00007   0.00044  -1.09570
   D14        0.97349   0.00000   0.00048  -0.00010   0.00038   0.97387
   D15       -1.11779   0.00000   0.00050  -0.00012   0.00038  -1.11741
   D16        3.03712   0.00000   0.00066  -0.00012   0.00054   3.03765
   D17       -1.11922   0.00000   0.00038  -0.00010   0.00028  -1.11894
   D18        3.07269   0.00000   0.00040  -0.00012   0.00027   3.07296
   D19        0.94441   0.00000   0.00055  -0.00012   0.00043   0.94484
   D20        2.47053   0.00000  -0.00039   0.00017  -0.00022   2.47032
   D21       -1.74740   0.00000  -0.00044   0.00016  -0.00028  -1.74768
   D22        0.29064   0.00000  -0.00052   0.00021  -0.00031   0.29033
   D23       -1.60485   0.00000  -0.00060   0.00022  -0.00037  -1.60522
   D24        0.46040   0.00000  -0.00065   0.00021  -0.00043   0.45997
   D25        2.49844   0.00000  -0.00073   0.00026  -0.00046   2.49798
   D26        0.50220   0.00000  -0.00054   0.00023  -0.00031   0.50189
   D27        2.56745   0.00000  -0.00059   0.00022  -0.00037   2.56708
   D28       -1.67770   0.00000  -0.00067   0.00027  -0.00040  -1.67810
   D29       -2.26250   0.00000  -0.00382   0.00016  -0.00366  -2.26615
   D30        1.92303   0.00000  -0.00375   0.00016  -0.00359   1.91943
   D31       -0.07273   0.00000  -0.00365   0.00010  -0.00355  -0.07629
   D32       -0.24849   0.00000   0.00002  -0.00017  -0.00014  -0.24863
   D33       -1.94452   0.00000  -0.00009  -0.00013  -0.00022  -1.94474
   D34        2.47085   0.00000  -0.00031  -0.00021  -0.00052   2.47033
   D35        0.87791   0.00000   0.00005  -0.00006  -0.00001   0.87790
   D36       -2.42281   0.00000  -0.00013  -0.00011  -0.00024  -2.42306
   D37        2.16434   0.00000  -0.00024  -0.00007  -0.00032   2.16402
   D38        0.29652   0.00000  -0.00046  -0.00015  -0.00062   0.29591
   D39       -1.29641   0.00000  -0.00010  -0.00001  -0.00011  -1.29652
   D40        1.84247   0.00000  -0.00005  -0.00014  -0.00019   1.84228
   D41        0.14643   0.00000  -0.00016  -0.00010  -0.00026   0.14617
   D42       -1.72138   0.00000  -0.00038  -0.00018  -0.00056  -1.72194
   D43        2.96886   0.00000  -0.00002  -0.00003  -0.00005   2.96881
   D44       -0.10678   0.00000   0.00460  -0.00005   0.00456  -0.10222
   D45       -2.09976   0.00000   0.00555  -0.00004   0.00551  -2.09425
   D46        1.92521   0.00000   0.00565  -0.00012   0.00553   1.93073
   D47        0.15154   0.00000   0.00063   0.00009   0.00071   0.15226
   D48        1.83746   0.00000   0.00091   0.00022   0.00113   1.83859
   D49       -1.46778   0.00000   0.00067   0.00014   0.00081  -1.46697
   D50       -2.71859   0.00000   0.00080   0.00015   0.00095  -2.71763
   D51       -2.55494   0.00000   0.00060   0.00024   0.00085  -2.55410
   D52        1.63731   0.00000   0.00082   0.00028   0.00110   1.63841
   D53       -0.39279   0.00000   0.00075   0.00024   0.00099  -0.39180
   D54       -1.00448   0.00000   0.00050   0.00019   0.00069  -1.00379
   D55       -3.09541   0.00000   0.00072   0.00023   0.00094  -3.09447
   D56        1.15767   0.00000   0.00065   0.00018   0.00083   1.15850
   D57        1.96917   0.00000   0.00025   0.00010   0.00035   1.96952
   D58       -0.12177   0.00000   0.00047   0.00014   0.00061  -0.12116
   D59       -2.15186   0.00000   0.00040   0.00010   0.00049  -2.15137
   D60        0.28174   0.00000   0.00040   0.00019   0.00059   0.28232
   D61       -1.80920   0.00000   0.00062   0.00023   0.00084  -1.80835
   D62        2.44389   0.00000   0.00054   0.00019   0.00073   2.44462
   D63        1.49407   0.00000  -0.00068  -0.00024  -0.00091   1.49316
   D64        2.59545  -0.00001  -0.00066  -0.00014  -0.00080   2.59465
   D65       -1.96744   0.00000  -0.00052  -0.00016  -0.00068  -1.96811
   D66       -0.14702   0.00000  -0.00036  -0.00010  -0.00046  -0.14748
   D67        1.25096   0.00000   0.00008   0.00018   0.00027   1.25123
   D68       -2.90468   0.00000   0.00013   0.00016   0.00029  -2.90439
   D69       -0.82088   0.00000   0.00008   0.00017   0.00026  -0.82062
   D70       -1.86867   0.00000   0.00005   0.00019   0.00024  -1.86843
   D71        0.25887   0.00000   0.00010   0.00017   0.00027   0.25914
   D72        2.34267   0.00000   0.00006   0.00018   0.00024   2.34291
   D73       -3.11068   0.00000  -0.00012  -0.00001  -0.00013  -3.11082
   D74        0.00890   0.00000  -0.00009  -0.00002  -0.00011   0.00880
   D75       -0.02650   0.00000   0.00025  -0.00001   0.00023  -0.02627
   D76        3.13873   0.00000   0.00021  -0.00001   0.00021   3.13894
   D77       -3.09567   0.00000  -0.00010   0.00007  -0.00003  -3.09569
   D78        1.09565   0.00000  -0.00013   0.00008  -0.00004   1.09560
   D79       -1.01507   0.00000  -0.00014   0.00007  -0.00007  -1.01515
   D80        1.10565   0.00000  -0.00009   0.00010   0.00001   1.10566
   D81       -0.98622   0.00000  -0.00012   0.00010  -0.00001  -0.98623
   D82       -3.09694   0.00000  -0.00013   0.00009  -0.00004  -3.09698
   D83       -1.04182   0.00000  -0.00009   0.00009   0.00000  -1.04182
   D84       -3.13370   0.00000  -0.00011   0.00010  -0.00002  -3.13371
   D85        1.03877   0.00000  -0.00013   0.00008  -0.00005   1.03872
   D86       -0.34756   0.00000  -0.00038  -0.00023  -0.00061  -0.34817
   D87        1.71091   0.00000  -0.00057  -0.00028  -0.00085   1.71006
   D88       -2.50661   0.00000  -0.00060  -0.00025  -0.00085  -2.50746
   D89        1.75670   0.00000  -0.00035  -0.00024  -0.00059   1.75611
   D90       -2.46802   0.00000  -0.00054  -0.00029  -0.00083  -2.46884
   D91       -0.40235   0.00000  -0.00056  -0.00026  -0.00083  -0.40318
   D92       -2.39478   0.00000  -0.00035  -0.00024  -0.00059  -2.39537
   D93       -0.33631   0.00000  -0.00054  -0.00029  -0.00083  -0.33714
   D94        1.72935   0.00000  -0.00057  -0.00027  -0.00083   1.72852
   D95        0.12520   0.00000  -0.00079  -0.00023  -0.00102   0.12418
   D96        2.02300   0.00000  -0.00105  -0.00029  -0.00133   2.02166
   D97       -1.91335   0.00000  -0.00040  -0.00011  -0.00051  -1.91386
   D98       -0.01555   0.00000  -0.00066  -0.00017  -0.00083  -0.01638
   D99        2.17016   0.00000  -0.00036  -0.00013  -0.00049   2.16967
   D100      -2.21523   0.00000  -0.00061  -0.00019  -0.00080  -2.21604
   D101       0.45016   0.00000   0.00181  -0.00041   0.00140   0.45156
   D102       2.61276   0.00000   0.00191  -0.00043   0.00149   2.61425
   D103      -1.57609   0.00000   0.00180  -0.00043   0.00137  -1.57471
   D104      -0.18904   0.00000  -0.00305   0.00028  -0.00277  -0.19180
   D105       1.79770   0.00000  -0.00458   0.00036  -0.00422   1.79348
   D106      -2.21091   0.00000  -0.00444   0.00030  -0.00414  -2.21505
         Item               Value     Threshold  Converged?
 Maximum Force            0.000018     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.007252     0.001800     NO 
 RMS     Displacement     0.001576     0.001200     NO 
 Predicted change in Energy=-6.595075D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jun  8 08:20:11 2021, MaxMem=  4294967296 cpu:       118.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.586691   -0.281333   -1.160665
      2          6           0       -2.748383    0.781530   -0.089861
      3          6           0       -4.065293    0.691395    0.673182
      4          1           0       -4.087132    1.472176    1.425074
      5          1           0       -4.168820   -0.271371    1.164588
      6          1           0       -4.925067    0.846417    0.028863
      7          7           0       -1.574683    0.712874    0.789644
      8          1           0       -2.708187    1.728378   -0.625809
      9          1           0       -1.281000    1.644387    1.068587
     10          1           0       -1.800655    0.205824    1.635211
     11          8           0       -3.573956   -0.539491   -1.972408
     12          1           0       -4.364452   -0.024641   -1.797326
     13          8           0       -1.536860   -0.882057   -1.311833
     14         29           0       -0.041270   -0.320667   -0.053567
     15         17           0       -0.090285   -2.279895    1.452606
     16          6           0        2.408629   -0.335679   -1.316640
     17          6           0        2.600802    0.847068   -0.403318
     18          6           0        2.584410    2.137564   -1.220135
     19          1           0        2.769786    2.978356   -0.560558
     20          1           0        1.622123    2.277701   -1.704068
     21          1           0        3.359330    2.118396   -1.977480
     22          7           0        1.522965    0.816708    0.592696
     23          1           0        3.570328    0.738343    0.073980
     24          1           0        1.859975    0.390736    1.454912
     25          1           0        1.213894    1.754588    0.823553
     26          8           0        3.425707   -0.611458   -2.078244
     27          1           0        3.232921   -1.357692   -2.656660
     28          8           0        1.365310   -0.972092   -1.354466
     29          8           0       -0.112116    3.216569    1.402751
     30          8           0        2.288574   -0.770440    2.942114
     31          1           0       -0.053614    3.530329    2.304558
     32          1           0        1.650902   -1.438193    2.661328
     33          1           0        3.132380   -1.211814    3.015769
     34          1           0       -0.218758    3.996345    0.859078
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517380   0.000000
     3  C    2.548618   1.524668   0.000000
     4  H    3.465857   2.136415   1.084177   0.000000
     5  H    2.812478   2.167922   1.085871   1.764789   0.000000
     6  H    2.855661   2.180885   1.085536   1.744452   1.763867
     7  N    2.411704   1.468269   2.493424   2.700502   2.799798
     8  H    2.083212   1.088751   2.145798   2.484603   3.055809
     9  H    3.222233   2.059061   2.969314   2.833922   3.466821
    10  H    2.944843   2.050731   2.507961   2.622171   2.461180
    11  O    1.303942   2.443491   2.958992   3.981587   3.204137
    12  H    1.905692   2.485363   2.589520   3.563879   2.978604
    13  O    1.218961   2.393434   3.578967   4.420064   3.665080
    14  Cu   2.776037   2.923117   4.212505   4.665798   4.303836
    15  Cl   4.129828   4.337858   5.023620   5.482115   4.555389
    16  C    4.998050   5.417371   6.850251   7.278753   7.030183
    17  C    5.362551   5.358762   6.754252   6.961483   7.038254
    18  C    5.709193   5.617386   7.063612   7.207590   7.556189
    19  H    6.299012   5.958002   7.312360   7.295796   7.853732
    20  H    4.955609   4.893415   6.365091   6.560183   6.947084
    21  H    6.463826   6.531038   8.011702   8.212476   8.500389
    22  N    4.601005   4.325683   5.590243   5.709263   5.823006
    23  H    6.361837   6.320982   7.659240   7.810292   7.880569
    24  H    5.202477   4.876065   5.984171   6.044707   6.071989
    25  H    4.746213   4.181005   5.387282   5.342514   5.761460
    26  O    6.090967   6.634265   8.085967   8.547370   8.264894
    27  H    6.104461   6.851330   8.279525   8.846010   8.400465
    28  O    4.016593   4.647244   6.030754   6.590100   6.120722
    29  O    4.992989   3.886799   4.747251   4.340986   5.355305
    30  O    6.390637   6.080495   6.903380   6.926787   6.716146
    31  H    5.740472   4.533312   5.178273   4.612890   5.717288
    32  H    5.822641   5.643573   6.415821   6.551611   6.121345
    33  H    7.142561   6.942747   7.804898   7.864825   7.590707
    34  H    5.290085   4.199348   5.074750   4.653612   5.823206
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438269   0.000000
     8  H    2.474068   2.078362   0.000000
     9  H    3.872596   1.015763   2.216956   0.000000
    10  H    3.571087   1.011507   2.872977   1.631124   0.000000
    11  O    2.784121   3.632416   2.775989   4.390286   4.088399
    12  H    2.099524   3.875455   2.681183   4.528442   4.290511
    13  O    4.032993   2.638455   2.942279   3.480629   3.152482
    14  Cu   5.021987   2.032380   3.411524   2.580232   2.494915
    15  Cl   5.930934   3.405822   5.219145   4.118891   3.022831
    16  C    7.549227   4.626303   5.560520   4.819059   5.169596
    17  C    7.538268   4.344634   5.386239   4.227364   4.892813
    18  C    7.721354   4.833943   5.341557   4.519166   5.577940
    19  H    8.006456   5.082309   5.619154   4.565354   5.779037
    20  H    6.922234   4.345901   4.496218   4.064090   5.211417
    21  H    8.618270   5.828975   6.228473   5.570984   6.582925
    22  N    6.472705   3.105639   4.496503   2.962051   3.536449
    23  H    8.496202   5.194609   6.394499   5.034436   5.618583
    24  H    6.948241   3.513294   5.194881   3.403912   3.669729
    25  H    6.256448   2.976991   4.181393   2.509319   3.484962
    26  O    8.735029   5.914604   6.723768   6.094627   6.463170
    27  H    8.866956   6.267162   6.996067   6.577646   6.797178
    28  O    6.692489   4.009972   4.941341   4.440732   4.510986
    29  O    5.538022   2.963695   3.615156   1.987388   3.459738
    30  O    7.945935   4.664559   6.628861   4.699294   4.402600
    31  H    6.009428   3.542128   4.345209   2.567271   3.814775
    32  H    7.442626   4.305193   6.311426   4.542595   3.958403
    33  H    8.836310   5.551261   7.484521   5.606009   5.315118
    34  H    5.723692   3.553102   3.680465   2.589201   4.180051
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959483   0.000000
    13  O    2.168749   2.994351   0.000000
    14  Cu   4.026128   4.670999   2.033515   0.000000
    15  Cl   5.186105   5.823807   3.418867   2.471747   0.000000
    16  C    6.021868   6.797236   3.983144   2.756372   4.206337
    17  C    6.520140   7.156668   4.575535   2.909721   4.523749
    18  C    6.757071   7.300340   5.109930   3.781266   5.814764
    19  H    7.389968   7.838682   5.832187   4.363786   6.315223
    20  H    5.916740   6.414714   4.485208   3.498935   5.802466
    21  H    7.425283   8.017597   5.780871   4.605925   6.558223
    22  N    5.864950   6.409505   3.984415   2.039144   3.595966
    23  H    7.540647   8.188080   5.534397   3.765821   4.940694
    24  H    6.491491   7.035132   4.562167   2.529098   3.306931
    25  H    6.000308   6.415029   4.367884   2.579042   4.286448
    26  O    7.000833   7.817279   5.028686   4.025395   5.254787
    27  H    6.889937   7.761157   4.978514   4.309506   5.364721
    28  O    4.996533   5.824427   2.903879   2.023650   3.421807
    29  O    6.122419   6.231236   5.118359   3.825954   5.496733
    30  O    7.653439   8.202516   5.722104   3.821594   3.186858
    31  H    6.873768   6.931565   5.894697   4.515648   5.872467
    32  H    7.041187   7.619856   5.124171   3.388652   2.280615
    33  H    8.385039   8.987645   6.374848   4.504112   3.737626
    34  H    6.312565   6.357011   5.499914   4.415996   6.305551
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506646   0.000000
    18  C    2.481359   1.527363   0.000000
    19  H    3.418322   2.143751   1.084591   0.000000
    20  H    2.756528   2.167135   1.086198   1.765124   0.000000
    21  H    2.713489   2.160931   1.083715   1.759193   1.765791
    22  N    2.399575   1.467889   2.481467   2.749051   2.723868
    23  H    2.106394   1.086101   2.145830   2.461943   3.053945
    24  H    2.917226   2.051849   3.275987   3.403771   3.687325
    25  H    3.221340   2.062115   2.490310   2.415403   2.613267
    26  O    1.300209   2.369208   3.000209   3.952261   3.426392
    27  H    1.876065   3.215291   3.834187   4.838332   4.088788
    28  O    1.222688   2.395927   3.342785   4.267187   3.278616
    29  O    5.134950   4.029435   3.913443   3.495238   3.679862
    30  O    4.282572   3.729040   5.086091   5.153033   5.596636
    31  H    5.841382   4.645256   4.617621   4.060191   4.521754
    32  H    4.196895   3.939135   5.359406   5.580176   5.732834
    33  H    4.478973   4.026379   5.427844   5.520789   6.060896
    34  H    5.513923   4.411519   3.954231   3.461656   3.593368
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416493   0.000000
    23  H    2.481442   2.113505   0.000000
    24  H    4.124826   1.019041   2.225559   0.000000
    25  H    3.546975   1.014120   2.673461   1.635887   0.000000
    26  O    2.732519   3.576871   2.544592   3.992381   4.348645
    27  H    3.544073   4.267350   3.458844   4.674079   5.086712
    28  O    3.730331   2.648792   3.134988   3.161424   3.493061
    29  O    4.968187   3.014799   4.633317   3.446331   2.056979
    30  O    5.804679   2.936829   3.485041   1.934890   3.466844
    31  H    5.654873   3.574887   5.089560   3.773694   2.636894
    32  H    6.089876   3.062709   3.887914   2.200939   3.709750
    33  H    6.006192   3.546323   3.556548   2.573608   4.157637
    34  H    4.937151   3.635196   5.058471   4.204351   2.660682
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963637   0.000000
    28  O    2.213402   2.309192   0.000000
    29  O    6.267959   6.970793   5.227802   0.000000
    30  O    5.149985   5.708146   4.399283   4.901959   0.000000
    31  H    6.961970   7.701152   5.972738   0.956621   4.938516
    32  H    5.128057   5.548898   4.052829   5.134107   0.965070
    33  H    5.137649   5.675196   4.720060   5.721815   0.955115
    34  H    6.568244   7.276003   5.665193   0.956558   5.774773
                   31         32         33         34
    31  H    0.000000
    32  H    5.264871   0.000000
    33  H    5.757109   1.540018   0.000000
    34  H    1.527696   6.023117   6.557924   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.17D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.584774   -0.307418   -1.154982
      2          6           0       -2.747397    0.773653   -0.102708
      3          6           0       -4.064193    0.695519    0.661853
      4          1           0       -4.086717    1.489165    1.400134
      5          1           0       -4.166818   -0.258700    1.169839
      6          1           0       -4.924135    0.838590    0.014999
      7          7           0       -1.573599    0.721290    0.777787
      8          1           0       -2.708090    1.711129   -0.654951
      9          1           0       -1.280759    1.657755    1.040564
     10          1           0       -1.799072    0.228730    1.632008
     11          8           0       -3.571835   -0.580477   -1.962085
     12          1           0       -4.362795   -0.063401   -1.795888
     13          8           0       -1.534399   -0.909705   -1.295800
     14         29           0       -0.039273   -0.325273   -0.047513
     15         17           0       -0.086432   -2.258208    1.492315
     16          6           0        2.410587   -0.359880   -1.310276
     17          6           0        2.601713    0.838659   -0.417552
     18          6           0        2.584106    2.114823   -1.256560
     19          1           0        2.768737    2.967063   -0.611630
     20          1           0        1.621671    2.245689   -1.742790
     21          1           0        3.359012    2.083271   -2.013503
     22          7           0        1.523945    0.824539    0.578898
     23          1           0        3.571358    0.739091    0.061501
     24          1           0        1.861380    0.413848    1.448333
     25          1           0        1.214023    1.765987    0.793521
     26          8           0        3.427887   -0.647855   -2.067054
     27          1           0        3.235762   -1.404155   -2.632470
     28          8           0        1.367850   -0.997806   -1.337033
     29          8           0       -0.113303    3.236550    1.347428
     30          8           0        2.291103   -0.721046    2.955367
     31          1           0       -0.055051    3.565910    2.243672
     32          1           0        1.654031   -1.394138    2.686205
     33          1           0        3.135316   -1.160307    3.036595
     34          1           0       -0.220681    4.006710    0.790359
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4517291      0.2635450      0.2618210
 Leave Link  202 at Tue Jun  8 08:20:11 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   449 symmetry adapted cartesian basis functions of A   symmetry.
 There are   446 symmetry adapted basis functions of A   symmetry.
   446 basis functions,   765 primitive gaussians,   449 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1938.8282311422 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   34 NActive=   34 NUniq=   34 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   34.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      34
 GePol: Total number of spheres                      =      34
 GePol: Number of exposed spheres                    =      34 (100.00%)
 GePol: Number of points                             =    2647
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     157
 GePol: Fraction of low-weight points (<1% of avg)   =       5.93%
 GePol: Cavity surface area                          =    351.874 Ang**2
 GePol: Cavity volume                                =    360.772 Ang**3
 Leave Link  301 at Tue Jun  8 08:20:11 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   446 RedAO= T EigKep=  1.30D-06  NBF=   446
 NBsUse=   445 1.00D-06 EigRej=  2.78D-07 NBFU=   445
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   445   445   445   445   445 MxSgAt=    34 MxSgA2=    34.
 Leave Link  302 at Tue Jun  8 08:20:15 2021, MaxMem=  4294967296 cpu:        49.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jun  8 08:20:15 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-17226.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001710   -0.000177   -0.000187 Ang=  -0.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Leave Link  401 at Tue Jun  8 08:20:36 2021, MaxMem=  4294967296 cpu:       302.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      633905 IEndB=      633905 NGot=  4294967296 MDV=  4294552082
 LenX=  4294552082 LenY=  4294350032
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21019827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2629.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.29D-15 for   1304    505.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2629.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.85D-09 for   1293    519.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.55D-15 for    444.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.61D-15 for   1211    178.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   1029.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.96D-16 for   2645   1213.
 E= -2900.40882266522    
 DIIS: error= 1.59D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2900.40882266522     IErMin= 1 ErrMin= 1.59D-04
 ErrMax= 1.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-05 BMatP= 4.71D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 RMSDP=9.28D-05 MaxDP=1.64D-02              OVMax= 4.32D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.63D-05    CP:  9.99D-01
 E= -2900.40882913369     Delta-E=       -0.000006468468 Rises=F Damp=F
 DIIS: error= 8.14D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.40882913369     IErMin= 2 ErrMin= 8.14D-06
 ErrMax= 8.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-07 BMatP= 4.71D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.458D-01 0.105D+01
 Coeff:     -0.458D-01 0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=1.99D-03 DE=-6.47D-06 OVMax= 1.20D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  9.99D-01  9.96D-01
 E= -2900.40882937626     Delta-E=       -0.000000242567 Rises=F Damp=F
 DIIS: error= 4.60D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.40882937626     IErMin= 3 ErrMin= 4.60D-06
 ErrMax= 4.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 4.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-01 0.974D-01 0.914D+00
 Coeff:     -0.110D-01 0.974D-01 0.914D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.72D-06 MaxDP=5.94D-04 DE=-2.43D-07 OVMax= 4.72D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.25D-06    CP:  9.99D-01  9.92D-01  9.98D-01
 E= -2900.40882939085     Delta-E=       -0.000000014594 Rises=F Damp=F
 DIIS: error= 4.35D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2900.40882939085     IErMin= 4 ErrMin= 4.35D-06
 ErrMax= 4.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-08 BMatP= 6.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-02-0.113D+00 0.483D+00 0.629D+00
 Coeff:      0.122D-02-0.113D+00 0.483D+00 0.629D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=2.54D-04 DE=-1.46D-08 OVMax= 3.13D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.36D-07    CP:  9.99D-01  9.91D-01  1.05D+00  7.61D-01
 E= -2900.40882940093     Delta-E=       -0.000000010084 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2900.40882940093     IErMin= 5 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 4.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.748D-03-0.351D-01 0.943D-01 0.165D+00 0.775D+00
 Coeff:      0.748D-03-0.351D-01 0.943D-01 0.165D+00 0.775D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.93D-04 DE=-1.01D-08 OVMax= 2.97D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.36D-07    CP:  9.99D-01  9.91D-01  1.08D+00  7.35D-01  8.78D-01
 E= -2900.40882940287     Delta-E=       -0.000000001938 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2900.40882940287     IErMin= 6 ErrMin= 1.27D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 2.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.635D-04 0.229D-01-0.126D+00-0.142D+00 0.383D+00 0.863D+00
 Coeff:     -0.635D-04 0.229D-01-0.126D+00-0.142D+00 0.383D+00 0.863D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.77D-07 MaxDP=1.16D-04 DE=-1.94D-09 OVMax= 3.93D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.37D-07    CP:  9.99D-01  9.93D-01  1.08D+00  6.49D-01  1.20D+00
                    CP:  1.24D+00
 E= -2900.40882940511     Delta-E=       -0.000000002240 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2900.40882940511     IErMin= 7 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-10 BMatP= 1.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.401D-03 0.222D-01-0.660D-01-0.106D+00-0.363D+00 0.151D+00
 Coeff-Com:  0.136D+01
 Coeff:     -0.401D-03 0.222D-01-0.660D-01-0.106D+00-0.363D+00 0.151D+00
 Coeff:      0.136D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.90D-07 MaxDP=1.56D-04 DE=-2.24D-09 OVMax= 6.04D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.92D-07    CP:  9.99D-01  9.99D-01  1.07D+00  5.97D-01  1.52D+00
                    CP:  1.93D+00  1.75D+00
 E= -2900.40882940764     Delta-E=       -0.000000002527 Rises=F Damp=F
 DIIS: error= 8.84D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2900.40882940764     IErMin= 8 ErrMin= 8.84D-07
 ErrMax= 8.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-10 BMatP= 8.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-03-0.149D-01 0.109D+00 0.110D+00-0.573D+00-0.972D+00
 Coeff-Com:  0.617D+00 0.172D+01
 Coeff:     -0.136D-03-0.149D-01 0.109D+00 0.110D+00-0.573D+00-0.972D+00
 Coeff:      0.617D+00 0.172D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=2.28D-04 DE=-2.53D-09 OVMax= 1.10D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.77D-07    CP:  9.99D-01  1.01D+00  1.08D+00  3.94D-01  2.06D+00
                    CP:  2.84D+00  3.00D+00  2.23D+00
 E= -2900.40882941075     Delta-E=       -0.000000003112 Rises=F Damp=F
 DIIS: error= 4.05D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2900.40882941075     IErMin= 9 ErrMin= 4.05D-07
 ErrMax= 4.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 5.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-03-0.254D-01 0.121D+00 0.146D+00-0.188D+00-0.821D+00
 Coeff-Com: -0.382D+00 0.120D+01 0.950D+00
 Coeff:      0.165D-03-0.254D-01 0.121D+00 0.146D+00-0.188D+00-0.821D+00
 Coeff:     -0.382D+00 0.120D+01 0.950D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=2.12D-04 DE=-3.11D-09 OVMax= 8.47D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.06D-07    CP:  9.99D-01  1.01D+00  1.10D+00  2.41D-01  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00
 E= -2900.40882941207     Delta-E=       -0.000000001316 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2900.40882941207     IErMin=10 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-11 BMatP= 2.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-03-0.698D-02 0.216D-01 0.321D-01 0.791D-01-0.979D-01
 Coeff-Com: -0.333D+00 0.594D-01 0.420D+00 0.826D+00
 Coeff:      0.108D-03-0.698D-02 0.216D-01 0.321D-01 0.791D-01-0.979D-01
 Coeff:     -0.333D+00 0.594D-01 0.420D+00 0.826D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.28D-07 MaxDP=5.71D-05 DE=-1.32D-09 OVMax= 2.40D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.40D-08    CP:  9.99D-01  1.02D+00  1.10D+00  1.90D-01  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.27D+00
 E= -2900.40882941219     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 7.04D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2900.40882941219     IErMin=11 ErrMin= 7.04D-08
 ErrMax= 7.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-12 BMatP= 4.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-05 0.221D-02-0.126D-01-0.142D-01 0.432D-01 0.952D-01
 Coeff-Com: -0.497D-02-0.168D+00-0.505D-01 0.165D+00 0.944D+00
 Coeff:     -0.178D-05 0.221D-02-0.126D-01-0.142D-01 0.432D-01 0.952D-01
 Coeff:     -0.497D-02-0.168D+00-0.505D-01 0.165D+00 0.944D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.44D-08 MaxDP=9.11D-06 DE=-1.19D-10 OVMax= 3.33D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.37D-08    CP:  9.99D-01  1.02D+00  1.10D+00  1.88D-01  2.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.88D+00  1.30D+00
                    CP:  1.28D+00
 E= -2900.40882941215     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 6.05D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2900.40882941219     IErMin=12 ErrMin= 6.05D-08
 ErrMax= 6.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-12 BMatP= 5.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-04 0.110D-02-0.399D-02-0.554D-02-0.254D-02 0.190D-01
 Coeff-Com:  0.453D-01-0.349D-01-0.494D-01-0.833D-01 0.129D+00 0.986D+00
 Coeff:     -0.127D-04 0.110D-02-0.399D-02-0.554D-02-0.254D-02 0.190D-01
 Coeff:      0.453D-01-0.349D-01-0.494D-01-0.833D-01 0.129D+00 0.986D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.91D-08 MaxDP=2.44D-06 DE= 3.82D-11 OVMax= 1.14D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  9.99D-01  1.02D+00  1.10D+00  1.84D-01  2.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.31D+00
                    CP:  1.29D+00  1.58D+00
 E= -2900.40882941201     Delta-E=        0.000000000139 Rises=F Damp=F
 DIIS: error= 5.47D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2900.40882941219     IErMin=13 ErrMin= 5.47D-08
 ErrMax= 5.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 2.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-05-0.148D-02 0.839D-02 0.939D-02-0.290D-01-0.652D-01
 Coeff-Com:  0.709D-02 0.109D+00 0.343D-01-0.110D+00-0.628D+00 0.357D-01
 Coeff-Com:  0.163D+01
 Coeff:      0.118D-05-0.148D-02 0.839D-02 0.939D-02-0.290D-01-0.652D-01
 Coeff:      0.709D-02 0.109D+00 0.343D-01-0.110D+00-0.628D+00 0.357D-01
 Coeff:      0.163D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.19D-08 MaxDP=4.35D-06 DE= 1.39D-10 OVMax= 2.04D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.76D-09    CP:  9.99D-01  1.02D+00  1.10D+00  1.82D-01  2.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.93D+00  1.31D+00
                    CP:  1.36D+00  2.76D+00  2.64D+00
 E= -2900.40882941209     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 4.29D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -2900.40882941219     IErMin=14 ErrMin= 4.29D-08
 ErrMax= 4.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 2.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-04-0.168D-02 0.710D-02 0.916D-02-0.852D-02-0.393D-01
 Coeff-Com: -0.502D-01 0.798D-01 0.594D-01 0.581D-01-0.372D+00-0.978D+00
 Coeff-Com:  0.511D+00 0.173D+01
 Coeff:      0.136D-04-0.168D-02 0.710D-02 0.916D-02-0.852D-02-0.393D-01
 Coeff:     -0.502D-01 0.798D-01 0.594D-01 0.581D-01-0.372D+00-0.978D+00
 Coeff:      0.511D+00 0.173D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.70D-08 MaxDP=7.16D-06 DE=-8.28D-11 OVMax= 3.22D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.07D-08    CP:  9.99D-01  1.02D+00  1.10D+00  1.82D-01  2.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.31D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  2.72D+00
 E= -2900.40882941214     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 2.49D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=11 EnMin= -2900.40882941219     IErMin=15 ErrMin= 2.49D-08
 ErrMax= 2.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-13 BMatP= 1.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.511D-06 0.117D-02-0.661D-02-0.724D-02 0.232D-01 0.552D-01
 Coeff-Com: -0.124D-01-0.844D-01-0.280D-01 0.971D-01 0.492D+00-0.567D-01
 Coeff-Com: -0.136D+01 0.819D-01 0.180D+01
 Coeff:     -0.511D-06 0.117D-02-0.661D-02-0.724D-02 0.232D-01 0.552D-01
 Coeff:     -0.124D-01-0.844D-01-0.280D-01 0.971D-01 0.492D+00-0.567D-01
 Coeff:     -0.136D+01 0.819D-01 0.180D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.95D-08 MaxDP=7.52D-06 DE=-4.91D-11 OVMax= 3.43D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.02D-08    CP:  9.99D-01  1.02D+00  1.10D+00  1.81D-01  2.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00  1.32D+00
                    CP:  1.69D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
 E= -2900.40882941222     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 5.32D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2900.40882941222     IErMin=16 ErrMin= 5.32D-09
 ErrMax= 5.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-13 BMatP= 5.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-05 0.832D-03-0.416D-02-0.484D-02 0.104D-01 0.308D-01
 Coeff-Com:  0.533D-02-0.487D-01-0.256D-01 0.246D-01 0.272D+00 0.209D+00
 Coeff-Com: -0.641D+00-0.370D+00 0.696D+00 0.845D+00
 Coeff:     -0.330D-05 0.832D-03-0.416D-02-0.484D-02 0.104D-01 0.308D-01
 Coeff:      0.533D-02-0.487D-01-0.256D-01 0.246D-01 0.272D+00 0.209D+00
 Coeff:     -0.641D+00-0.370D+00 0.696D+00 0.845D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=1.92D-06 DE=-8.37D-11 OVMax= 8.71D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.36D-09    CP:  9.99D-01  1.02D+00  1.10D+00  1.81D-01  2.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00  1.32D+00
                    CP:  1.73D+00  3.00D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  1.33D+00
 E= -2900.40882941204     Delta-E=        0.000000000182 Rises=F Damp=F
 DIIS: error= 2.29D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2900.40882941222     IErMin=17 ErrMin= 2.29D-09
 ErrMax= 2.29D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-14 BMatP= 1.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.620D-06-0.878D-04 0.605D-03 0.627D-03-0.342D-02-0.528D-02
 Coeff-Com:  0.284D-02 0.105D-01-0.549D-03-0.158D-01-0.559D-01 0.609D-01
 Coeff-Com:  0.173D+00-0.986D-01-0.263D+00 0.177D+00 0.102D+01
 Coeff:     -0.620D-06-0.878D-04 0.605D-03 0.627D-03-0.342D-02-0.528D-02
 Coeff:      0.284D-02 0.105D-01-0.549D-03-0.158D-01-0.559D-01 0.609D-01
 Coeff:      0.173D+00-0.986D-01-0.263D+00 0.177D+00 0.102D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.02D-09 MaxDP=7.64D-07 DE= 1.82D-10 OVMax= 2.26D-07

 Error on total polarization charges =  0.01490
 SCF Done:  E(UBHandHLYP) =  -2900.40882941     A.U. after   17 cycles
            NFock= 17  Conv=0.60D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.890801894022D+03 PE=-1.074464844938D+04 EE= 3.014609494808D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Tue Jun  8 08:24:32 2021, MaxMem=  4294967296 cpu:      3683.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   445
 NBasis=   446 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    445 NOA=    81 NOB=    80 NVA=   364 NVB=   365

 **** Warning!!: The largest alpha MO coefficient is  0.13376499D+03


 **** Warning!!: The largest beta MO coefficient is  0.13369981D+03

 Leave Link  801 at Tue Jun  8 08:24:32 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    34.
 Will process     35 centers per pass.
 Leave Link 1101 at Tue Jun  8 08:24:36 2021, MaxMem=  4294967296 cpu:        53.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jun  8 08:24:36 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    34.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966920.
 G2DrvN: will do    35 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jun  8 08:32:08 2021, MaxMem=  4294967296 cpu:      7079.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966062 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat= 105 IRICut=     262 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  105 NMatS0=    105 NMatT0=    0 NMatD0=  105 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   105 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    102 vectors produced by pass  0 Test12= 5.87D-14 1.00D-09 XBig12= 1.29D+02 1.80D+00.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 5.87D-14 1.00D-09 XBig12= 1.07D+01 6.51D-01.
    102 vectors produced by pass  2 Test12= 5.87D-14 1.00D-09 XBig12= 2.58D-01 7.07D-02.
    102 vectors produced by pass  3 Test12= 5.87D-14 1.00D-09 XBig12= 3.02D-03 3.97D-03.
    102 vectors produced by pass  4 Test12= 5.87D-14 1.00D-09 XBig12= 3.21D-05 5.60D-04.
    102 vectors produced by pass  5 Test12= 5.87D-14 1.00D-09 XBig12= 2.77D-07 4.09D-05.
     96 vectors produced by pass  6 Test12= 5.87D-14 1.00D-09 XBig12= 2.20D-09 2.50D-06.
     35 vectors produced by pass  7 Test12= 5.87D-14 1.00D-09 XBig12= 1.60D-11 2.02D-07.
      4 vectors produced by pass  8 Test12= 5.87D-14 1.00D-09 XBig12= 1.21D-13 1.67D-08.
      3 vectors produced by pass  9 Test12= 5.87D-14 1.00D-09 XBig12= 3.03D-15 2.79D-09.
      2 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 1.15D-14 8.22D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   752 with   105 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      175.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jun  8 09:04:52 2021, MaxMem=  4294967296 cpu:     31093.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Tue Jun  8 09:05:16 2021, MaxMem=  4294967296 cpu:       330.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jun  8 09:05:16 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jun  8 09:10:37 2021, MaxMem=  4294967296 cpu:      5104.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        =-8.49208657D-01 6.16771748D+00-1.23047966D+00
 Polarizability= 1.96015850D+02 5.15257488D-02 1.68015002D+02
                -2.18846833D+00 2.00505929D+00 1.63295359D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000003130   -0.000005708   -0.000014610
      2        6          -0.000005485    0.000015124   -0.000014102
      3        6          -0.000000987    0.000013510   -0.000016177
      4        1          -0.000002272    0.000011946   -0.000015216
      5        1          -0.000001446    0.000013177   -0.000009109
      6        1           0.000002758    0.000017717   -0.000020661
      7        7          -0.000000502    0.000009600   -0.000009434
      8        1          -0.000001342    0.000007927   -0.000007399
      9        1          -0.000001572    0.000006542   -0.000012162
     10        1          -0.000008339    0.000006372   -0.000005827
     11        8           0.000002565   -0.000002872   -0.000005858
     12        1           0.000009074   -0.000010660    0.000001217
     13        8           0.000001334   -0.000005887   -0.000001182
     14       29           0.000005674    0.000015066    0.000010265
     15       17          -0.000011325   -0.000001286    0.000005971
     16        6           0.000008898   -0.000004534    0.000012637
     17        6           0.000003511   -0.000010057    0.000006482
     18        6           0.000006184   -0.000009458    0.000003889
     19        1           0.000007219   -0.000011479    0.000003502
     20        1           0.000012996   -0.000015920   -0.000001162
     21        1           0.000010988   -0.000012982    0.000007649
     22        7          -0.000006445    0.000003035   -0.000004219
     23        1           0.000000320   -0.000010051    0.000012736
     24        1          -0.000002118   -0.000000708    0.000004146
     25        1          -0.000001255    0.000000822    0.000004196
     26        8           0.000005016   -0.000012542    0.000016195
     27        1           0.000004035   -0.000016005    0.000014591
     28        8          -0.000005306   -0.000008509    0.000014141
     29        8           0.000000785    0.000003607   -0.000004733
     30        8          -0.000014066    0.000003231    0.000013542
     31        1          -0.000001791    0.000004917   -0.000009959
     32        1          -0.000013138    0.000002286    0.000011753
     33        1          -0.000014111    0.000000820    0.000015023
     34        1           0.000007014    0.000002959   -0.000006126
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000020661 RMS     0.000009139
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jun  8 09:10:37 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000018208 RMS     0.000004740
 Search for a local minimum.
 Step number  20 out of a maximum of  204
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47396D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.33D-06 DEPred=-6.60D-08 R=-6.56D+01
 Trust test=-6.56D+01 RLast= 1.47D-02 DXMaxT set to 5.00D-02
 ITU= -1  0 -1  1 -1  1 -1  0  0  1  1 -1  0  0  0 -1  0  0 -1  0
     Eigenvalues ---    0.00009   0.00039   0.00130   0.00206   0.00254
     Eigenvalues ---    0.00297   0.00322   0.00327   0.00349   0.00355
     Eigenvalues ---    0.00394   0.00414   0.00487   0.00590   0.00653
     Eigenvalues ---    0.00827   0.00935   0.01089   0.01115   0.01233
     Eigenvalues ---    0.01300   0.01393   0.01506   0.01692   0.01947
     Eigenvalues ---    0.02269   0.02534   0.02897   0.03033   0.03163
     Eigenvalues ---    0.03297   0.03432   0.03551   0.03891   0.04042
     Eigenvalues ---    0.04109   0.04584   0.04658   0.04753   0.04818
     Eigenvalues ---    0.04857   0.04906   0.04960   0.05340   0.05602
     Eigenvalues ---    0.05792   0.06037   0.06784   0.07508   0.07644
     Eigenvalues ---    0.08458   0.08631   0.11796   0.12418   0.12809
     Eigenvalues ---    0.13319   0.13779   0.15842   0.16051   0.16323
     Eigenvalues ---    0.17081   0.17171   0.17911   0.20224   0.21104
     Eigenvalues ---    0.23702   0.25129   0.27320   0.28749   0.29969
     Eigenvalues ---    0.31218   0.31672   0.33702   0.34012   0.36036
     Eigenvalues ---    0.36062   0.36110   0.36295   0.36322   0.36538
     Eigenvalues ---    0.36992   0.37117   0.42088   0.45702   0.45769
     Eigenvalues ---    0.47140   0.50599   0.51140   0.52235   0.55214
     Eigenvalues ---    0.56208   0.57193   0.57873   0.58110   0.78778
     Eigenvalues ---    0.82159
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-1.98652457D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.17D-05 SmlDif=  1.00D-05
 RMS Error=  0.4161455739D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.16080   -0.48496    0.27122    0.16223   -0.10928
 Iteration  1 RMS(Cart)=  0.00027970 RMS(Int)=  0.00000010
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000009
 ITry= 1 IFail=0 DXMaxC= 1.18D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86743   0.00001   0.00000   0.00000   0.00000   2.86744
    R2        2.46409  -0.00001   0.00000   0.00000   0.00000   2.46409
    R3        2.30350   0.00000   0.00000   0.00000   0.00000   2.30350
    R4        2.88120  -0.00001   0.00000  -0.00001  -0.00001   2.88120
    R5        2.77463   0.00000   0.00000   0.00000   0.00000   2.77463
    R6        2.05744   0.00000   0.00000   0.00000   0.00000   2.05744
    R7        2.04880   0.00000   0.00000   0.00000   0.00000   2.04880
    R8        2.05200   0.00000   0.00000   0.00000   0.00000   2.05200
    R9        2.05137   0.00000   0.00000   0.00000   0.00000   2.05137
   R10        1.91951   0.00000   0.00000   0.00000   0.00000   1.91951
   R11        1.91147   0.00000   0.00000   0.00000   0.00000   1.91147
   R12        3.84064   0.00000   0.00001   0.00000   0.00000   3.84064
   R13        3.75562   0.00000   0.00002  -0.00003  -0.00001   3.75561
   R14        1.81316  -0.00001   0.00000   0.00000   0.00000   1.81316
   R15        3.84279   0.00000  -0.00003   0.00009   0.00005   3.84284
   R16        4.67092   0.00000   0.00004  -0.00012  -0.00008   4.67085
   R17        3.85342  -0.00001  -0.00004   0.00005   0.00002   3.85344
   R18        3.82414   0.00000   0.00001   0.00000   0.00001   3.82416
   R19        2.84715  -0.00001   0.00000   0.00000   0.00000   2.84714
   R20        2.45704   0.00000   0.00000   0.00000   0.00000   2.45704
   R21        2.31055   0.00001   0.00000   0.00000   0.00000   2.31054
   R22        2.88630  -0.00001   0.00000   0.00000   0.00000   2.88630
   R23        2.77391   0.00000   0.00000   0.00001   0.00000   2.77391
   R24        2.05243   0.00000   0.00000   0.00000   0.00000   2.05243
   R25        2.04958   0.00000   0.00000   0.00000   0.00000   2.04958
   R26        2.05262   0.00000   0.00000   0.00000   0.00000   2.05262
   R27        2.04793   0.00000   0.00000   0.00000   0.00000   2.04793
   R28        1.92571   0.00000   0.00000   0.00000   0.00000   1.92571
   R29        1.91641   0.00000   0.00000   0.00000   0.00000   1.91641
   R30        3.65641   0.00000  -0.00005   0.00010   0.00005   3.65646
   R31        3.88713   0.00000  -0.00006   0.00010   0.00005   3.88717
   R32        1.82101   0.00000   0.00000   0.00000   0.00000   1.82101
   R33        1.80775   0.00000   0.00000   0.00000   0.00000   1.80775
   R34        1.80763   0.00000   0.00000   0.00000   0.00000   1.80763
   R35        1.82372   0.00000   0.00000   0.00000   0.00000   1.82372
   R36        1.80491   0.00000   0.00000   0.00000   0.00000   1.80491
    A1        2.09130   0.00000   0.00000  -0.00001   0.00000   2.09129
    A2        2.12291   0.00000   0.00000  -0.00001  -0.00001   2.12290
    A3        2.06839   0.00000   0.00000   0.00001   0.00001   2.06840
    A4        1.98647   0.00000   0.00000   0.00002   0.00002   1.98648
    A5        1.88050  -0.00001   0.00000  -0.00001  -0.00001   1.88050
    A6        1.83159   0.00001   0.00000  -0.00001  -0.00001   1.83158
    A7        1.96915   0.00000  -0.00001   0.00002   0.00002   1.96917
    A8        1.90674  -0.00001   0.00000  -0.00001  -0.00001   1.90673
    A9        1.88181   0.00001   0.00000  -0.00001  -0.00001   1.88180
   A10        1.89854   0.00000   0.00000   0.00001   0.00001   1.89854
   A11        1.94040   0.00000   0.00000   0.00001   0.00000   1.94041
   A12        1.95909  -0.00001   0.00001  -0.00002  -0.00001   1.95908
   A13        1.89943   0.00000   0.00000   0.00000   0.00000   1.89943
   A14        1.86799   0.00000   0.00000   0.00000   0.00000   1.86799
   A15        1.89622   0.00001   0.00000   0.00000   0.00000   1.89622
   A16        1.93129   0.00001   0.00002  -0.00002   0.00000   1.93128
   A17        1.92367  -0.00001  -0.00001   0.00000   0.00000   1.92367
   A18        1.95884   0.00000   0.00000  -0.00003  -0.00002   1.95882
   A19        1.86997   0.00000  -0.00001   0.00001  -0.00001   1.86997
   A20        1.94137   0.00000   0.00001   0.00000   0.00001   1.94138
   A21        1.83429   0.00000  -0.00002   0.00005   0.00003   1.83433
   A22        2.79841   0.00000  -0.00003   0.00009   0.00006   2.79847
   A23        1.98663  -0.00001   0.00000  -0.00002  -0.00002   1.98662
   A24        2.00494   0.00000   0.00001  -0.00003  -0.00002   2.00493
   A25        1.41234   0.00000   0.00000  -0.00002  -0.00001   1.41232
   A26        1.70653   0.00000  -0.00001   0.00014   0.00013   1.70666
   A27        1.73517   0.00000   0.00001   0.00000   0.00001   1.73519
   A28        2.83990   0.00000  -0.00001  -0.00011  -0.00012   2.83979
   A29        1.71493  -0.00001  -0.00005   0.00000  -0.00004   1.71489
   A30        2.72450   0.00001   0.00008  -0.00010  -0.00002   2.72447
   A31        1.59536   0.00000   0.00000  -0.00004  -0.00003   1.59533
   A32        1.83818   0.00000  -0.00004   0.00009   0.00005   1.83823
   A33        1.72172   0.00000   0.00002  -0.00004  -0.00003   1.72169
   A34        1.42032   0.00000   0.00001  -0.00002  -0.00002   1.42031
   A35        2.00624   0.00000   0.00000   0.00000   0.00000   2.00624
   A36        2.13672   0.00000   0.00000   0.00000   0.00000   2.13672
   A37        2.14000   0.00000   0.00000   0.00000   0.00000   2.14000
   A38        1.91529   0.00000  -0.00001   0.00001   0.00000   1.91529
   A39        1.87699   0.00000   0.00000  -0.00001  -0.00001   1.87698
   A40        1.87724   0.00000   0.00000   0.00000   0.00000   1.87725
   A41        1.95246   0.00000   0.00000   0.00001   0.00001   1.95247
   A42        1.90623   0.00000   0.00000   0.00000   0.00000   1.90623
   A43        1.93393   0.00000   0.00000  -0.00001   0.00000   1.93393
   A44        1.90491   0.00000   0.00000  -0.00001   0.00000   1.90491
   A45        1.93562   0.00000  -0.00001   0.00002   0.00001   1.93563
   A46        1.92956   0.00000   0.00000  -0.00001  -0.00001   1.92955
   A47        1.89900   0.00001   0.00000   0.00000   0.00001   1.89901
   A48        1.89282   0.00000   0.00000   0.00000   0.00000   1.89281
   A49        1.90119   0.00000   0.00000   0.00000   0.00000   1.90118
   A50        1.93880   0.00000   0.00000   0.00000   0.00000   1.93881
   A51        1.86366  -0.00001   0.00000  -0.00003  -0.00002   1.86363
   A52        1.93285   0.00000   0.00000   0.00003   0.00003   1.93288
   A53        1.91763   0.00000   0.00001  -0.00002  -0.00001   1.91762
   A54        1.93812   0.00000   0.00001   0.00001   0.00001   1.93813
   A55        1.87001   0.00000  -0.00002   0.00001  -0.00001   1.87000
   A56        2.73349   0.00000  -0.00002   0.00001  -0.00001   2.73348
   A57        1.93837   0.00000   0.00000   0.00000   0.00000   1.93837
   A58        1.98850   0.00000  -0.00001   0.00002   0.00001   1.98851
   A59        1.33825   0.00000   0.00003  -0.00004  -0.00002   1.33824
   A60        2.04198   0.00000  -0.00007   0.00004  -0.00003   2.04195
   A61        2.07572   0.00000   0.00010   0.00000   0.00011   2.07583
   A62        2.04782   0.00000  -0.00005   0.00003  -0.00002   2.04780
   A63        2.08428   0.00000  -0.00001  -0.00003  -0.00004   2.08425
   A64        1.84964   0.00000   0.00000   0.00000   0.00000   1.84963
   A65        1.61606   0.00000   0.00000   0.00000  -0.00001   1.61605
   A66        2.13211   0.00000   0.00001  -0.00009  -0.00007   2.13203
   A67        1.86130   0.00000   0.00000  -0.00001  -0.00001   1.86130
   A68        3.00488  -0.00001  -0.00009   0.00009   0.00001   3.00489
   A69        2.95446  -0.00001   0.00020  -0.00028  -0.00008   2.95438
    D1        0.79655  -0.00001   0.00001  -0.00019  -0.00018   0.79637
    D2        2.99400  -0.00002   0.00000  -0.00015  -0.00015   2.99385
    D3       -1.28720  -0.00001   0.00001  -0.00018  -0.00017  -1.28737
    D4       -2.38243   0.00000   0.00002  -0.00022  -0.00020  -2.38263
    D5       -0.18498  -0.00001   0.00000  -0.00018  -0.00017  -0.18515
    D6        1.81701   0.00000   0.00001  -0.00020  -0.00019   1.81682
    D7       -0.02832  -0.00001   0.00001  -0.00004  -0.00004  -0.02836
    D8       -3.13370  -0.00002   0.00000  -0.00002  -0.00001  -3.13371
    D9       -0.01974   0.00001   0.00003   0.00000   0.00003  -0.01971
   D10        3.08495   0.00002   0.00003  -0.00003   0.00000   3.08496
   D11        3.12370  -0.00001   0.00000   0.00003   0.00003   3.12373
   D12        1.03242   0.00000   0.00001   0.00001   0.00002   1.03244
   D13       -1.09570  -0.00001   0.00001   0.00002   0.00003  -1.09567
   D14        0.97387   0.00000   0.00001   0.00000   0.00002   0.97389
   D15       -1.11741   0.00000   0.00002  -0.00001   0.00001  -1.11740
   D16        3.03765   0.00000   0.00002   0.00000   0.00002   3.03767
   D17       -1.11894   0.00000   0.00001   0.00001   0.00002  -1.11892
   D18        3.07296   0.00000   0.00001   0.00000   0.00001   3.07297
   D19        0.94484   0.00000   0.00001   0.00001   0.00002   0.94486
   D20        2.47032   0.00001  -0.00001   0.00022   0.00022   2.47054
   D21       -1.74768   0.00001  -0.00001   0.00022   0.00021  -1.74748
   D22        0.29033   0.00001  -0.00003   0.00026   0.00023   0.29056
   D23       -1.60522   0.00001  -0.00002   0.00026   0.00024  -1.60497
   D24        0.45997   0.00000  -0.00002   0.00026   0.00023   0.46020
   D25        2.49798   0.00000  -0.00004   0.00030   0.00026   2.49823
   D26        0.50189   0.00000  -0.00001   0.00025   0.00024   0.50213
   D27        2.56708   0.00000  -0.00002   0.00025   0.00023   2.56730
   D28       -1.67810   0.00000  -0.00004   0.00029   0.00025  -1.67785
   D29       -2.26615  -0.00001  -0.00091   0.00059  -0.00032  -2.26648
   D30        1.91943   0.00000  -0.00091   0.00059  -0.00031   1.91912
   D31       -0.07629   0.00000  -0.00089   0.00054  -0.00035  -0.07664
   D32       -0.24863   0.00000   0.00004  -0.00022  -0.00018  -0.24881
   D33       -1.94474   0.00001   0.00008  -0.00020  -0.00012  -1.94486
   D34        2.47033   0.00001   0.00012  -0.00032  -0.00020   2.47013
   D35        0.87790   0.00001   0.00007  -0.00023  -0.00016   0.87774
   D36       -2.42306  -0.00001   0.00001  -0.00017  -0.00016  -2.42322
   D37        2.16402   0.00000   0.00005  -0.00015  -0.00010   2.16392
   D38        0.29591   0.00000   0.00009  -0.00027  -0.00019   0.29572
   D39       -1.29652   0.00000   0.00004  -0.00018  -0.00014  -1.29666
   D40        1.84228  -0.00001   0.00002  -0.00020  -0.00018   1.84210
   D41        0.14617   0.00000   0.00007  -0.00018  -0.00012   0.14605
   D42       -1.72194   0.00000   0.00010  -0.00031  -0.00020  -1.72215
   D43        2.96881   0.00000   0.00006  -0.00021  -0.00016   2.96866
   D44       -0.10222   0.00000   0.00095  -0.00039   0.00056  -0.10166
   D45       -2.09425   0.00000   0.00099  -0.00040   0.00059  -2.09366
   D46        1.93073   0.00000   0.00095  -0.00044   0.00051   1.93125
   D47        0.15226   0.00000  -0.00004   0.00013   0.00009   0.15235
   D48        1.83859   0.00000  -0.00004   0.00027   0.00023   1.83881
   D49       -1.46697   0.00000  -0.00006   0.00015   0.00008  -1.46689
   D50       -2.71763   0.00000  -0.00002   0.00022   0.00019  -2.71744
   D51       -2.55410   0.00000   0.00001   0.00016   0.00017  -2.55392
   D52        1.63841   0.00000   0.00000   0.00020   0.00020   1.63861
   D53       -0.39180   0.00000   0.00002   0.00019   0.00021  -0.39159
   D54       -1.00379   0.00000   0.00005   0.00012   0.00017  -1.00363
   D55       -3.09447   0.00000   0.00004   0.00016   0.00019  -3.09428
   D56        1.15850   0.00000   0.00006   0.00014   0.00020   1.15871
   D57        1.96952  -0.00001   0.00003  -0.00001   0.00001   1.96953
   D58       -0.12116   0.00000   0.00001   0.00003   0.00004  -0.12112
   D59       -2.15137   0.00000   0.00004   0.00002   0.00005  -2.15132
   D60        0.28232   0.00000   0.00000   0.00005   0.00005   0.28238
   D61       -1.80835   0.00000  -0.00001   0.00009   0.00008  -1.80828
   D62        2.44462   0.00000   0.00001   0.00008   0.00009   2.44471
   D63        1.49316   0.00000   0.00005  -0.00014  -0.00008   1.49307
   D64        2.59465   0.00001   0.00009  -0.00015  -0.00007   2.59458
   D65       -1.96811   0.00000   0.00004  -0.00016  -0.00012  -1.96823
   D66       -0.14748   0.00000   0.00000  -0.00007  -0.00006  -0.14754
   D67        1.25123   0.00000   0.00001  -0.00003  -0.00002   1.25121
   D68       -2.90439   0.00000   0.00001  -0.00002  -0.00001  -2.90440
   D69       -0.82062   0.00000   0.00001  -0.00003  -0.00002  -0.82064
   D70       -1.86843   0.00000   0.00002  -0.00004  -0.00002  -1.86845
   D71        0.25914   0.00000   0.00001  -0.00003  -0.00002   0.25913
   D72        2.34291   0.00000   0.00002  -0.00004  -0.00002   2.34288
   D73       -3.11082   0.00000   0.00002  -0.00004  -0.00001  -3.11083
   D74        0.00880   0.00000   0.00002  -0.00003  -0.00001   0.00879
   D75       -0.02627   0.00000  -0.00001   0.00007   0.00006  -0.02621
   D76        3.13894   0.00000   0.00000   0.00006   0.00006   3.13899
   D77       -3.09569   0.00000  -0.00003  -0.00004  -0.00007  -3.09576
   D78        1.09560   0.00000  -0.00003  -0.00005  -0.00008   1.09552
   D79       -1.01515   0.00000  -0.00002  -0.00005  -0.00008  -1.01522
   D80        1.10566   0.00000  -0.00002  -0.00004  -0.00006   1.10560
   D81       -0.98623   0.00000  -0.00002  -0.00005  -0.00007  -0.98630
   D82       -3.09698   0.00000  -0.00002  -0.00006  -0.00007  -3.09705
   D83       -1.04182   0.00000  -0.00002  -0.00004  -0.00006  -1.04189
   D84       -3.13371   0.00000  -0.00002  -0.00005  -0.00008  -3.13379
   D85        1.03872   0.00000  -0.00002  -0.00005  -0.00007   1.03865
   D86       -0.34817   0.00000  -0.00001  -0.00003  -0.00004  -0.34821
   D87        1.71006   0.00000   0.00000  -0.00007  -0.00007   1.70999
   D88       -2.50746   0.00000  -0.00002  -0.00007  -0.00008  -2.50754
   D89        1.75611   0.00000  -0.00002  -0.00002  -0.00004   1.75607
   D90       -2.46884   0.00000  -0.00001  -0.00006  -0.00007  -2.46891
   D91       -0.40318   0.00000  -0.00003  -0.00006  -0.00008  -0.40326
   D92       -2.39537   0.00000  -0.00002  -0.00002  -0.00003  -2.39541
   D93       -0.33714   0.00000  -0.00001  -0.00006  -0.00007  -0.33721
   D94        1.72852   0.00000  -0.00002  -0.00006  -0.00008   1.72844
   D95        0.12418   0.00000   0.00008  -0.00014  -0.00007   0.12411
   D96        2.02166   0.00000   0.00010  -0.00021  -0.00010   2.02156
   D97       -1.91386   0.00000   0.00002  -0.00005  -0.00004  -1.91390
   D98       -0.01638   0.00000   0.00004  -0.00012  -0.00007  -0.01645
   D99        2.16967   0.00000   0.00003  -0.00008  -0.00005   2.16962
   D100      -2.21604   0.00000   0.00006  -0.00015  -0.00009  -2.21613
   D101       0.45156   0.00000   0.00034  -0.00015   0.00020   0.45176
   D102       2.61425   0.00000   0.00035  -0.00012   0.00023   2.61448
   D103      -1.57471   0.00000   0.00035  -0.00014   0.00021  -1.57450
   D104      -0.19180   0.00000  -0.00050   0.00007  -0.00043  -0.19223
   D105       1.79348   0.00000  -0.00056   0.00009  -0.00047   1.79301
   D106      -2.21505   0.00000  -0.00063   0.00009  -0.00054  -2.21559
         Item               Value     Threshold  Converged?
 Maximum Force            0.000018     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.001177     0.001800     YES
 RMS     Displacement     0.000280     0.001200     YES
 Predicted change in Energy=-2.234601D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5174         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3039         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.219          -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5247         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4683         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0888         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0842         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0859         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0855         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0158         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0115         -DE/DX =    0.0                 !
 ! R12   R(7,14)                 2.0324         -DE/DX =    0.0                 !
 ! R13   R(9,29)                 1.9874         -DE/DX =    0.0                 !
 ! R14   R(11,12)                0.9595         -DE/DX =    0.0                 !
 ! R15   R(13,14)                2.0335         -DE/DX =    0.0                 !
 ! R16   R(14,15)                2.4717         -DE/DX =    0.0                 !
 ! R17   R(14,22)                2.0391         -DE/DX =    0.0                 !
 ! R18   R(14,28)                2.0236         -DE/DX =    0.0                 !
 ! R19   R(16,17)                1.5066         -DE/DX =    0.0                 !
 ! R20   R(16,26)                1.3002         -DE/DX =    0.0                 !
 ! R21   R(16,28)                1.2227         -DE/DX =    0.0                 !
 ! R22   R(17,18)                1.5274         -DE/DX =    0.0                 !
 ! R23   R(17,22)                1.4679         -DE/DX =    0.0                 !
 ! R24   R(17,23)                1.0861         -DE/DX =    0.0                 !
 ! R25   R(18,19)                1.0846         -DE/DX =    0.0                 !
 ! R26   R(18,20)                1.0862         -DE/DX =    0.0                 !
 ! R27   R(18,21)                1.0837         -DE/DX =    0.0                 !
 ! R28   R(22,24)                1.019          -DE/DX =    0.0                 !
 ! R29   R(22,25)                1.0141         -DE/DX =    0.0                 !
 ! R30   R(24,30)                1.9349         -DE/DX =    0.0                 !
 ! R31   R(25,29)                2.057          -DE/DX =    0.0                 !
 ! R32   R(26,27)                0.9636         -DE/DX =    0.0                 !
 ! R33   R(29,31)                0.9566         -DE/DX =    0.0                 !
 ! R34   R(29,34)                0.9566         -DE/DX =    0.0                 !
 ! R35   R(30,32)                0.9651         -DE/DX =    0.0                 !
 ! R36   R(30,33)                0.9551         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             119.8224         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             121.6338         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            118.5102         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              113.8162         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              107.745          -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              104.9423         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              112.8241         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.2482         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              107.8196         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              108.7781         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              111.1768         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              112.2476         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              108.8292         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              107.0279         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              108.6456         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              110.6546         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             110.2183         -DE/DX =    0.0                 !
 ! A18   A(2,7,14)             112.2334         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             107.1415         -DE/DX =    0.0                 !
 ! A20   A(9,7,14)             111.2323         -DE/DX =    0.0                 !
 ! A21   A(10,7,14)            105.0973         -DE/DX =    0.0                 !
 ! A22   A(7,9,29)             160.3371         -DE/DX =    0.0                 !
 ! A23   A(1,11,12)            113.8258         -DE/DX =    0.0                 !
 ! A24   A(1,13,14)            114.8749         -DE/DX =    0.0                 !
 ! A25   A(7,14,13)             80.921          -DE/DX =    0.0                 !
 ! A26   A(7,14,15)             97.7768         -DE/DX =    0.0                 !
 ! A27   A(7,14,22)             99.418          -DE/DX =    0.0                 !
 ! A28   A(7,14,28)            162.7145         -DE/DX =    0.0                 !
 ! A29   A(13,14,15)            98.2584         -DE/DX =    0.0                 !
 ! A30   A(13,14,22)           156.1022         -DE/DX =    0.0                 !
 ! A31   A(13,14,28)            91.4076         -DE/DX =    0.0                 !
 ! A32   A(15,14,22)           105.3198         -DE/DX =    0.0                 !
 ! A33   A(15,14,28)            98.6471         -DE/DX =    0.0                 !
 ! A34   A(22,14,28)            81.3786         -DE/DX =    0.0                 !
 ! A35   A(17,16,26)           114.9491         -DE/DX =    0.0                 !
 ! A36   A(17,16,28)           122.4252         -DE/DX =    0.0                 !
 ! A37   A(26,16,28)           122.6132         -DE/DX =    0.0                 !
 ! A38   A(16,17,18)           109.7381         -DE/DX =    0.0                 !
 ! A39   A(16,17,22)           107.5436         -DE/DX =    0.0                 !
 ! A40   A(16,17,23)           107.5582         -DE/DX =    0.0                 !
 ! A41   A(18,17,22)           111.8679         -DE/DX =    0.0                 !
 ! A42   A(18,17,23)           109.219          -DE/DX =    0.0                 !
 ! A43   A(22,17,23)           110.806          -DE/DX =    0.0                 !
 ! A44   A(17,18,19)           109.1435         -DE/DX =    0.0                 !
 ! A45   A(17,18,20)           110.9026         -DE/DX =    0.0                 !
 ! A46   A(17,18,21)           110.5555         -DE/DX =    0.0                 !
 ! A47   A(19,18,20)           108.8049         -DE/DX =    0.0                 !
 ! A48   A(19,18,21)           108.4505         -DE/DX =    0.0                 !
 ! A49   A(20,18,21)           108.93           -DE/DX =    0.0                 !
 ! A50   A(14,22,17)           111.0852         -DE/DX =    0.0                 !
 ! A51   A(14,22,24)           106.7796         -DE/DX =    0.0                 !
 ! A52   A(14,22,25)           110.7442         -DE/DX =    0.0                 !
 ! A53   A(17,22,24)           109.8722         -DE/DX =    0.0                 !
 ! A54   A(17,22,25)           111.0461         -DE/DX =    0.0                 !
 ! A55   A(24,22,25)           107.1436         -DE/DX =    0.0                 !
 ! A56   A(22,25,29)           156.6173         -DE/DX =    0.0                 !
 ! A57   A(16,26,27)           111.0603         -DE/DX =    0.0                 !
 ! A58   A(14,28,16)           113.9327         -DE/DX =    0.0                 !
 ! A59   A(9,29,25)             76.6762         -DE/DX =    0.0                 !
 ! A60   A(9,29,31)            116.9968         -DE/DX =    0.0                 !
 ! A61   A(9,29,34)            118.9302         -DE/DX =    0.0                 !
 ! A62   A(25,29,31)           117.3313         -DE/DX =    0.0                 !
 ! A63   A(25,29,34)           119.4207         -DE/DX =    0.0                 !
 ! A64   A(31,29,34)           105.9765         -DE/DX =    0.0                 !
 ! A65   A(24,30,32)            92.5933         -DE/DX =    0.0                 !
 ! A66   A(24,30,33)           122.1608         -DE/DX =    0.0                 !
 ! A67   A(32,30,33)           106.6448         -DE/DX =    0.0                 !
 ! A68   L(22,24,30,5,-1)      172.1669         -DE/DX =    0.0                 !
 ! A69   L(22,24,30,5,-2)      169.2781         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)            45.6387         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           171.5434         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)           -73.7512         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)          -136.503          -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -10.5983         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)           104.1071         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)           -1.6227         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)        -179.5476         -DE/DX =    0.0                 !
 ! D9    D(2,1,13,14)           -1.1307         -DE/DX =    0.0                 !
 ! D10   D(11,1,13,14)         176.7548         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,4)            178.9748         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,5)             59.1533         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,6)            -62.7791         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,4)             55.7988         -DE/DX =    0.0                 !
 ! D15   D(7,2,3,5)            -64.0228         -DE/DX =    0.0                 !
 ! D16   D(7,2,3,6)            174.0448         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,4)            -64.1107         -DE/DX =    0.0                 !
 ! D18   D(8,2,3,5)            176.0677         -DE/DX =    0.0                 !
 ! D19   D(8,2,3,6)             54.1353         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,9)            141.5387         -DE/DX =    0.0                 !
 ! D21   D(1,2,7,10)          -100.1349         -DE/DX =    0.0                 !
 ! D22   D(1,2,7,14)            16.6346         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,9)            -91.9722         -DE/DX =    0.0                 !
 ! D24   D(3,2,7,10)            26.3541         -DE/DX =    0.0                 !
 ! D25   D(3,2,7,14)           143.1236         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,9)             28.7562         -DE/DX =    0.0                 !
 ! D27   D(8,2,7,10)           147.0826         -DE/DX =    0.0                 !
 ! D28   D(8,2,7,14)           -96.1479         -DE/DX =    0.0                 !
 ! D29   D(2,7,9,29)          -129.8409         -DE/DX =    0.0                 !
 ! D30   D(10,7,9,29)          109.9753         -DE/DX =    0.0                 !
 ! D31   D(14,7,9,29)           -4.3708         -DE/DX =    0.0                 !
 ! D32   D(2,7,14,13)          -14.2455         -DE/DX =    0.0                 !
 ! D33   D(2,7,14,15)         -111.4254         -DE/DX =    0.0                 !
 ! D34   D(2,7,14,22)          141.5396         -DE/DX =    0.0                 !
 ! D35   D(2,7,14,28)           50.3002         -DE/DX =    0.0                 !
 ! D36   D(9,7,14,13)         -138.8309         -DE/DX =    0.0                 !
 ! D37   D(9,7,14,15)          123.9892         -DE/DX =    0.0                 !
 ! D38   D(9,7,14,22)           16.9542         -DE/DX =    0.0                 !
 ! D39   D(9,7,14,28)          -74.2852         -DE/DX =    0.0                 !
 ! D40   D(10,7,14,13)         105.5548         -DE/DX =    0.0                 !
 ! D41   D(10,7,14,15)           8.3749         -DE/DX =    0.0                 !
 ! D42   D(10,7,14,22)         -98.6601         -DE/DX =    0.0                 !
 ! D43   D(10,7,14,28)         170.1005         -DE/DX =    0.0                 !
 ! D44   D(7,9,29,25)           -5.857          -DE/DX =    0.0                 !
 ! D45   D(7,9,29,31)         -119.9918         -DE/DX =    0.0                 !
 ! D46   D(7,9,29,34)          110.6229         -DE/DX =    0.0                 !
 ! D47   D(1,13,14,7)            8.7237         -DE/DX =    0.0                 !
 ! D48   D(1,13,14,15)         105.3432         -DE/DX =    0.0                 !
 ! D49   D(1,13,14,22)         -84.0513         -DE/DX =    0.0                 !
 ! D50   D(1,13,14,28)        -155.7089         -DE/DX =    0.0                 !
 ! D51   D(7,14,22,17)        -146.3389         -DE/DX =    0.0                 !
 ! D52   D(7,14,22,24)          93.8741         -DE/DX =    0.0                 !
 ! D53   D(7,14,22,25)         -22.4485         -DE/DX =    0.0                 !
 ! D54   D(13,14,22,17)        -57.5131         -DE/DX =    0.0                 !
 ! D55   D(13,14,22,24)       -177.3001         -DE/DX =    0.0                 !
 ! D56   D(13,14,22,25)         66.3774         -DE/DX =    0.0                 !
 ! D57   D(15,14,22,17)        112.8451         -DE/DX =    0.0                 !
 ! D58   D(15,14,22,24)         -6.942          -DE/DX =    0.0                 !
 ! D59   D(15,14,22,25)       -123.2645         -DE/DX =    0.0                 !
 ! D60   D(28,14,22,17)         16.176          -DE/DX =    0.0                 !
 ! D61   D(28,14,22,24)       -103.6111         -DE/DX =    0.0                 !
 ! D62   D(28,14,22,25)        140.0664         -DE/DX =    0.0                 !
 ! D63   D(7,14,28,16)          85.5515         -DE/DX =    0.0                 !
 ! D64   D(13,14,28,16)        148.6626         -DE/DX =    0.0                 !
 ! D65   D(15,14,28,16)       -112.7644         -DE/DX =    0.0                 !
 ! D66   D(22,14,28,16)         -8.4502         -DE/DX =    0.0                 !
 ! D67   D(26,16,17,18)         71.6901         -DE/DX =    0.0                 !
 ! D68   D(26,16,17,22)       -166.409          -DE/DX =    0.0                 !
 ! D69   D(26,16,17,23)        -47.0181         -DE/DX =    0.0                 !
 ! D70   D(28,16,17,18)       -107.0532         -DE/DX =    0.0                 !
 ! D71   D(28,16,17,22)         14.8477         -DE/DX =    0.0                 !
 ! D72   D(28,16,17,23)        134.2387         -DE/DX =    0.0                 !
 ! D73   D(17,16,26,27)       -178.2366         -DE/DX =    0.0                 !
 ! D74   D(28,16,26,27)          0.504          -DE/DX =    0.0                 !
 ! D75   D(17,16,28,14)         -1.505          -DE/DX =    0.0                 !
 ! D76   D(26,16,28,14)        179.8477         -DE/DX =    0.0                 !
 ! D77   D(16,17,18,19)       -177.3702         -DE/DX =    0.0                 !
 ! D78   D(16,17,18,20)         62.7734         -DE/DX =    0.0                 !
 ! D79   D(16,17,18,21)        -58.1636         -DE/DX =    0.0                 !
 ! D80   D(22,17,18,19)         63.3496         -DE/DX =    0.0                 !
 ! D81   D(22,17,18,20)        -56.5069         -DE/DX =    0.0                 !
 ! D82   D(22,17,18,21)       -177.4438         -DE/DX =    0.0                 !
 ! D83   D(23,17,18,19)        -59.6921         -DE/DX =    0.0                 !
 ! D84   D(23,17,18,20)       -179.5485         -DE/DX =    0.0                 !
 ! D85   D(23,17,18,21)         59.5145         -DE/DX =    0.0                 !
 ! D86   D(16,17,22,14)        -19.9487         -DE/DX =    0.0                 !
 ! D87   D(16,17,22,24)         97.9793         -DE/DX =    0.0                 !
 ! D88   D(16,17,22,25)       -143.6669         -DE/DX =    0.0                 !
 ! D89   D(18,17,22,14)        100.6178         -DE/DX =    0.0                 !
 ! D90   D(18,17,22,24)       -141.4542         -DE/DX =    0.0                 !
 ! D91   D(18,17,22,25)        -23.1004         -DE/DX =    0.0                 !
 ! D92   D(23,17,22,14)       -137.2447         -DE/DX =    0.0                 !
 ! D93   D(23,17,22,24)        -19.3167         -DE/DX =    0.0                 !
 ! D94   D(23,17,22,25)         99.0371         -DE/DX =    0.0                 !
 ! D95   D(14,22,30,32)          7.1151         -DE/DX =    0.0                 !
 ! D96   D(14,22,30,33)        115.8327         -DE/DX =    0.0                 !
 ! D97   D(17,22,30,32)       -109.6561         -DE/DX =    0.0                 !
 ! D98   D(17,22,30,33)         -0.9385         -DE/DX =    0.0                 !
 ! D99   D(25,22,30,32)        124.3128         -DE/DX =    0.0                 !
 ! D100  D(25,22,30,33)       -126.9695         -DE/DX =    0.0                 !
 ! D101  D(14,22,25,29)         25.8726         -DE/DX =    0.0                 !
 ! D102  D(17,22,25,29)        149.7854         -DE/DX =    0.0                 !
 ! D103  D(24,22,25,29)        -90.2244         -DE/DX =    0.0                 !
 ! D104  D(22,25,29,9)         -10.9895         -DE/DX =    0.0                 !
 ! D105  D(22,25,29,31)        102.7587         -DE/DX =    0.0                 !
 ! D106  D(22,25,29,34)       -126.9129         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   27       0.061 Angstoms.
 Leave Link  103 at Tue Jun  8 09:10:37 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.586691   -0.281333   -1.160665
      2          6           0       -2.748383    0.781530   -0.089861
      3          6           0       -4.065293    0.691395    0.673182
      4          1           0       -4.087132    1.472176    1.425074
      5          1           0       -4.168820   -0.271371    1.164588
      6          1           0       -4.925067    0.846417    0.028863
      7          7           0       -1.574683    0.712874    0.789644
      8          1           0       -2.708187    1.728378   -0.625809
      9          1           0       -1.281000    1.644387    1.068587
     10          1           0       -1.800655    0.205824    1.635211
     11          8           0       -3.573956   -0.539491   -1.972408
     12          1           0       -4.364452   -0.024641   -1.797326
     13          8           0       -1.536860   -0.882057   -1.311833
     14         29           0       -0.041270   -0.320667   -0.053567
     15         17           0       -0.090285   -2.279895    1.452606
     16          6           0        2.408629   -0.335679   -1.316640
     17          6           0        2.600802    0.847068   -0.403318
     18          6           0        2.584410    2.137564   -1.220135
     19          1           0        2.769786    2.978356   -0.560558
     20          1           0        1.622123    2.277701   -1.704068
     21          1           0        3.359330    2.118396   -1.977480
     22          7           0        1.522965    0.816708    0.592696
     23          1           0        3.570328    0.738343    0.073980
     24          1           0        1.859975    0.390736    1.454912
     25          1           0        1.213894    1.754588    0.823553
     26          8           0        3.425707   -0.611458   -2.078244
     27          1           0        3.232921   -1.357692   -2.656660
     28          8           0        1.365310   -0.972092   -1.354466
     29          8           0       -0.112116    3.216569    1.402751
     30          8           0        2.288574   -0.770440    2.942114
     31          1           0       -0.053614    3.530329    2.304558
     32          1           0        1.650902   -1.438193    2.661328
     33          1           0        3.132380   -1.211814    3.015769
     34          1           0       -0.218758    3.996345    0.859078
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517380   0.000000
     3  C    2.548618   1.524668   0.000000
     4  H    3.465857   2.136415   1.084177   0.000000
     5  H    2.812478   2.167922   1.085871   1.764789   0.000000
     6  H    2.855661   2.180885   1.085536   1.744452   1.763867
     7  N    2.411704   1.468269   2.493424   2.700502   2.799798
     8  H    2.083212   1.088751   2.145798   2.484603   3.055809
     9  H    3.222233   2.059061   2.969314   2.833922   3.466821
    10  H    2.944843   2.050731   2.507961   2.622171   2.461180
    11  O    1.303942   2.443491   2.958992   3.981587   3.204137
    12  H    1.905692   2.485363   2.589520   3.563879   2.978604
    13  O    1.218961   2.393434   3.578967   4.420064   3.665080
    14  Cu   2.776037   2.923117   4.212505   4.665798   4.303836
    15  Cl   4.129828   4.337858   5.023620   5.482115   4.555389
    16  C    4.998050   5.417371   6.850251   7.278753   7.030183
    17  C    5.362551   5.358762   6.754252   6.961483   7.038254
    18  C    5.709193   5.617386   7.063612   7.207590   7.556189
    19  H    6.299012   5.958002   7.312360   7.295796   7.853732
    20  H    4.955609   4.893415   6.365091   6.560183   6.947084
    21  H    6.463826   6.531038   8.011702   8.212476   8.500389
    22  N    4.601005   4.325683   5.590243   5.709263   5.823006
    23  H    6.361837   6.320982   7.659240   7.810292   7.880569
    24  H    5.202477   4.876065   5.984171   6.044707   6.071989
    25  H    4.746213   4.181005   5.387282   5.342514   5.761460
    26  O    6.090967   6.634265   8.085967   8.547370   8.264894
    27  H    6.104461   6.851330   8.279525   8.846010   8.400465
    28  O    4.016593   4.647244   6.030754   6.590100   6.120722
    29  O    4.992989   3.886799   4.747251   4.340986   5.355305
    30  O    6.390637   6.080495   6.903380   6.926787   6.716146
    31  H    5.740472   4.533312   5.178273   4.612890   5.717288
    32  H    5.822641   5.643573   6.415821   6.551611   6.121345
    33  H    7.142561   6.942747   7.804898   7.864825   7.590707
    34  H    5.290085   4.199348   5.074750   4.653612   5.823206
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.438269   0.000000
     8  H    2.474068   2.078362   0.000000
     9  H    3.872596   1.015763   2.216956   0.000000
    10  H    3.571087   1.011507   2.872977   1.631124   0.000000
    11  O    2.784121   3.632416   2.775989   4.390286   4.088399
    12  H    2.099524   3.875455   2.681183   4.528442   4.290511
    13  O    4.032993   2.638455   2.942279   3.480629   3.152482
    14  Cu   5.021987   2.032380   3.411524   2.580232   2.494915
    15  Cl   5.930934   3.405822   5.219145   4.118891   3.022831
    16  C    7.549227   4.626303   5.560520   4.819059   5.169596
    17  C    7.538268   4.344634   5.386239   4.227364   4.892813
    18  C    7.721354   4.833943   5.341557   4.519166   5.577940
    19  H    8.006456   5.082309   5.619154   4.565354   5.779037
    20  H    6.922234   4.345901   4.496218   4.064090   5.211417
    21  H    8.618270   5.828975   6.228473   5.570984   6.582925
    22  N    6.472705   3.105639   4.496503   2.962051   3.536449
    23  H    8.496202   5.194609   6.394499   5.034436   5.618583
    24  H    6.948241   3.513294   5.194881   3.403912   3.669729
    25  H    6.256448   2.976991   4.181393   2.509319   3.484962
    26  O    8.735029   5.914604   6.723768   6.094627   6.463170
    27  H    8.866956   6.267162   6.996067   6.577646   6.797178
    28  O    6.692489   4.009972   4.941341   4.440732   4.510986
    29  O    5.538022   2.963695   3.615156   1.987388   3.459738
    30  O    7.945935   4.664559   6.628861   4.699294   4.402600
    31  H    6.009428   3.542128   4.345209   2.567271   3.814775
    32  H    7.442626   4.305193   6.311426   4.542595   3.958403
    33  H    8.836310   5.551261   7.484521   5.606009   5.315118
    34  H    5.723692   3.553102   3.680465   2.589201   4.180051
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959483   0.000000
    13  O    2.168749   2.994351   0.000000
    14  Cu   4.026128   4.670999   2.033515   0.000000
    15  Cl   5.186105   5.823807   3.418867   2.471747   0.000000
    16  C    6.021868   6.797236   3.983144   2.756372   4.206337
    17  C    6.520140   7.156668   4.575535   2.909721   4.523749
    18  C    6.757071   7.300340   5.109930   3.781266   5.814764
    19  H    7.389968   7.838682   5.832187   4.363786   6.315223
    20  H    5.916740   6.414714   4.485208   3.498935   5.802466
    21  H    7.425283   8.017597   5.780871   4.605925   6.558223
    22  N    5.864950   6.409505   3.984415   2.039144   3.595966
    23  H    7.540647   8.188080   5.534397   3.765821   4.940694
    24  H    6.491491   7.035132   4.562167   2.529098   3.306931
    25  H    6.000308   6.415029   4.367884   2.579042   4.286448
    26  O    7.000833   7.817279   5.028686   4.025395   5.254787
    27  H    6.889937   7.761157   4.978514   4.309506   5.364721
    28  O    4.996533   5.824427   2.903879   2.023650   3.421807
    29  O    6.122419   6.231236   5.118359   3.825954   5.496733
    30  O    7.653439   8.202516   5.722104   3.821594   3.186858
    31  H    6.873768   6.931565   5.894697   4.515648   5.872467
    32  H    7.041187   7.619856   5.124171   3.388652   2.280615
    33  H    8.385039   8.987645   6.374848   4.504112   3.737626
    34  H    6.312565   6.357011   5.499914   4.415996   6.305551
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506646   0.000000
    18  C    2.481359   1.527363   0.000000
    19  H    3.418322   2.143751   1.084591   0.000000
    20  H    2.756528   2.167135   1.086198   1.765124   0.000000
    21  H    2.713489   2.160931   1.083715   1.759193   1.765791
    22  N    2.399575   1.467889   2.481467   2.749051   2.723868
    23  H    2.106394   1.086101   2.145830   2.461943   3.053945
    24  H    2.917226   2.051849   3.275987   3.403771   3.687325
    25  H    3.221340   2.062115   2.490310   2.415403   2.613267
    26  O    1.300209   2.369208   3.000209   3.952261   3.426392
    27  H    1.876065   3.215291   3.834187   4.838332   4.088788
    28  O    1.222688   2.395927   3.342785   4.267187   3.278616
    29  O    5.134950   4.029435   3.913443   3.495238   3.679862
    30  O    4.282572   3.729040   5.086091   5.153033   5.596636
    31  H    5.841382   4.645256   4.617621   4.060191   4.521754
    32  H    4.196895   3.939135   5.359406   5.580176   5.732834
    33  H    4.478973   4.026379   5.427844   5.520789   6.060896
    34  H    5.513923   4.411519   3.954231   3.461656   3.593368
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416493   0.000000
    23  H    2.481442   2.113505   0.000000
    24  H    4.124826   1.019041   2.225559   0.000000
    25  H    3.546975   1.014120   2.673461   1.635887   0.000000
    26  O    2.732519   3.576871   2.544592   3.992381   4.348645
    27  H    3.544073   4.267350   3.458844   4.674079   5.086712
    28  O    3.730331   2.648792   3.134988   3.161424   3.493061
    29  O    4.968187   3.014799   4.633317   3.446331   2.056979
    30  O    5.804679   2.936829   3.485041   1.934890   3.466844
    31  H    5.654873   3.574887   5.089560   3.773694   2.636894
    32  H    6.089876   3.062709   3.887914   2.200939   3.709750
    33  H    6.006192   3.546323   3.556548   2.573608   4.157637
    34  H    4.937151   3.635196   5.058471   4.204351   2.660682
                   26         27         28         29         30
    26  O    0.000000
    27  H    0.963637   0.000000
    28  O    2.213402   2.309192   0.000000
    29  O    6.267959   6.970793   5.227802   0.000000
    30  O    5.149985   5.708146   4.399283   4.901959   0.000000
    31  H    6.961970   7.701152   5.972738   0.956621   4.938516
    32  H    5.128057   5.548898   4.052829   5.134107   0.965070
    33  H    5.137649   5.675196   4.720060   5.721815   0.955115
    34  H    6.568244   7.276003   5.665193   0.956558   5.774773
                   31         32         33         34
    31  H    0.000000
    32  H    5.264871   0.000000
    33  H    5.757109   1.540018   0.000000
    34  H    1.527696   6.023117   6.557924   0.000000
 Stoichiometry    C6H18ClCuN2O6(1+,2)
 Framework group  C1[X(C6H18ClCuN2O6)]
 Deg. of freedom    96
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.44D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.584774   -0.307418   -1.154982
      2          6           0       -2.747397    0.773653   -0.102708
      3          6           0       -4.064193    0.695519    0.661853
      4          1           0       -4.086717    1.489165    1.400134
      5          1           0       -4.166818   -0.258700    1.169839
      6          1           0       -4.924135    0.838590    0.014999
      7          7           0       -1.573599    0.721290    0.777787
      8          1           0       -2.708090    1.711129   -0.654951
      9          1           0       -1.280759    1.657755    1.040564
     10          1           0       -1.799072    0.228730    1.632008
     11          8           0       -3.571835   -0.580477   -1.962085
     12          1           0       -4.362795   -0.063401   -1.795888
     13          8           0       -1.534399   -0.909705   -1.295800
     14         29           0       -0.039273   -0.325273   -0.047513
     15         17           0       -0.086432   -2.258208    1.492315
     16          6           0        2.410587   -0.359880   -1.310276
     17          6           0        2.601713    0.838659   -0.417552
     18          6           0        2.584106    2.114823   -1.256560
     19          1           0        2.768737    2.967063   -0.611630
     20          1           0        1.621671    2.245689   -1.742790
     21          1           0        3.359012    2.083271   -2.013503
     22          7           0        1.523945    0.824539    0.578898
     23          1           0        3.571358    0.739091    0.061501
     24          1           0        1.861380    0.413848    1.448333
     25          1           0        1.214023    1.765987    0.793521
     26          8           0        3.427887   -0.647855   -2.067054
     27          1           0        3.235762   -1.404155   -2.632470
     28          8           0        1.367850   -0.997806   -1.337033
     29          8           0       -0.113303    3.236550    1.347428
     30          8           0        2.291103   -0.721046    2.955367
     31          1           0       -0.055051    3.565910    2.243672
     32          1           0        1.654031   -1.394138    2.686205
     33          1           0        3.135316   -1.160307    3.036595
     34          1           0       -0.220681    4.006710    0.790359
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4517291      0.2635450      0.2618210
 Leave Link  202 at Tue Jun  8 09:10:38 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42126-102.73625 -39.82369 -34.88782 -34.88379
 Alpha  occ. eigenvalues --  -34.85018 -19.80048 -19.79922 -19.76112 -19.75733
 Alpha  occ. eigenvalues --  -19.73893 -19.71504 -14.86994 -14.85788 -10.79451
 Alpha  occ. eigenvalues --  -10.79207 -10.68511 -10.67575 -10.61492 -10.60937
 Alpha  occ. eigenvalues --   -9.81338  -7.46255  -7.46163  -7.46132  -4.80624
 Alpha  occ. eigenvalues --   -3.25618  -3.24839  -3.18121  -1.32009  -1.31762
 Alpha  occ. eigenvalues --   -1.22615  -1.22321  -1.18327  -1.15985  -1.08321
 Alpha  occ. eigenvalues --   -1.07303  -0.90749  -0.90447  -0.84970  -0.81007
 Alpha  occ. eigenvalues --   -0.80453  -0.76773  -0.73367  -0.67568  -0.66745
 Alpha  occ. eigenvalues --   -0.64638  -0.64226  -0.63968  -0.63040  -0.62723
 Alpha  occ. eigenvalues --   -0.61578  -0.59839  -0.58823  -0.58379  -0.57842
 Alpha  occ. eigenvalues --   -0.57110  -0.55864  -0.54620  -0.54163  -0.53512
 Alpha  occ. eigenvalues --   -0.52637  -0.52076  -0.51416  -0.49761  -0.49086
 Alpha  occ. eigenvalues --   -0.48695  -0.48190  -0.47224  -0.46086  -0.45835
 Alpha  occ. eigenvalues --   -0.44821  -0.44139  -0.43591  -0.42823  -0.42412
 Alpha  occ. eigenvalues --   -0.41180  -0.40588  -0.37331  -0.34191  -0.33630
 Alpha  occ. eigenvalues --   -0.33330
 Alpha virt. eigenvalues --   -0.00788   0.00125   0.00840   0.01397   0.01642
 Alpha virt. eigenvalues --    0.01922   0.03050   0.03454   0.04010   0.04579
 Alpha virt. eigenvalues --    0.05069   0.05696   0.05853   0.06253   0.06752
 Alpha virt. eigenvalues --    0.07480   0.07533   0.08086   0.08540   0.08985
 Alpha virt. eigenvalues --    0.09725   0.09767   0.10130   0.10452   0.11159
 Alpha virt. eigenvalues --    0.11259   0.11937   0.12181   0.12411   0.12971
 Alpha virt. eigenvalues --    0.13317   0.13741   0.14568   0.14698   0.14844
 Alpha virt. eigenvalues --    0.15028   0.15401   0.15935   0.16156   0.16694
 Alpha virt. eigenvalues --    0.16883   0.17255   0.17738   0.17884   0.18451
 Alpha virt. eigenvalues --    0.18879   0.19134   0.19422   0.19887   0.20169
 Alpha virt. eigenvalues --    0.20783   0.21063   0.21661   0.22545   0.22845
 Alpha virt. eigenvalues --    0.23058   0.23283   0.23749   0.24620   0.24899
 Alpha virt. eigenvalues --    0.25151   0.25235   0.25983   0.26292   0.26629
 Alpha virt. eigenvalues --    0.26800   0.27464   0.27752   0.28154   0.28256
 Alpha virt. eigenvalues --    0.28696   0.29167   0.29611   0.29946   0.30063
 Alpha virt. eigenvalues --    0.30473   0.30601   0.31838   0.31987   0.32365
 Alpha virt. eigenvalues --    0.32667   0.32852   0.34237   0.34538   0.34626
 Alpha virt. eigenvalues --    0.34989   0.35383   0.36067   0.36125   0.37025
 Alpha virt. eigenvalues --    0.37583   0.38462   0.38885   0.39625   0.40318
 Alpha virt. eigenvalues --    0.40875   0.41007   0.41673   0.42552   0.43166
 Alpha virt. eigenvalues --    0.43878   0.44451   0.44728   0.45324   0.46037
 Alpha virt. eigenvalues --    0.46605   0.47380   0.48062   0.48507   0.49114
 Alpha virt. eigenvalues --    0.50852   0.51721   0.52541   0.53463   0.54753
 Alpha virt. eigenvalues --    0.55999   0.56541   0.57850   0.59326   0.60494
 Alpha virt. eigenvalues --    0.62425   0.64909   0.66003   0.73056   0.75541
 Alpha virt. eigenvalues --    0.76546   0.77765   0.78632   0.80456   0.81500
 Alpha virt. eigenvalues --    0.82761   0.83498   0.84942   0.85413   0.85809
 Alpha virt. eigenvalues --    0.87098   0.87742   0.89282   0.90338   0.91034
 Alpha virt. eigenvalues --    0.93016   0.94643   0.95969   0.97408   0.98414
 Alpha virt. eigenvalues --    0.98737   0.99564   1.02288   1.04010   1.05448
 Alpha virt. eigenvalues --    1.05964   1.06729   1.07410   1.08024   1.08064
 Alpha virt. eigenvalues --    1.10111   1.10632   1.11734   1.11983   1.12666
 Alpha virt. eigenvalues --    1.12865   1.13885   1.14847   1.16067   1.16909
 Alpha virt. eigenvalues --    1.18645   1.19837   1.21695   1.22147   1.23632
 Alpha virt. eigenvalues --    1.23670   1.25228   1.25894   1.26337   1.27676
 Alpha virt. eigenvalues --    1.28372   1.29516   1.29822   1.30275   1.30738
 Alpha virt. eigenvalues --    1.31104   1.32293   1.33372   1.33545   1.34570
 Alpha virt. eigenvalues --    1.35552   1.36013   1.38362   1.38855   1.40876
 Alpha virt. eigenvalues --    1.41233   1.42463   1.43562   1.44255   1.45698
 Alpha virt. eigenvalues --    1.46331   1.47591   1.48808   1.51902   1.52604
 Alpha virt. eigenvalues --    1.54675   1.56279   1.57954   1.59574   1.61359
 Alpha virt. eigenvalues --    1.62640   1.63559   1.64081   1.65284   1.67444
 Alpha virt. eigenvalues --    1.68524   1.69737   1.70688   1.72256   1.74244
 Alpha virt. eigenvalues --    1.75190   1.76058   1.77740   1.78876   1.80267
 Alpha virt. eigenvalues --    1.82575   1.83451   1.84933   1.88513   1.88792
 Alpha virt. eigenvalues --    1.91781   1.93563   1.93630   1.95802   1.96422
 Alpha virt. eigenvalues --    1.98274   1.99440   1.99983   2.01543   2.01731
 Alpha virt. eigenvalues --    2.04827   2.05171   2.08269   2.08785   2.10948
 Alpha virt. eigenvalues --    2.11502   2.13969   2.14303   2.14753   2.16259
 Alpha virt. eigenvalues --    2.17266   2.19380   2.21063   2.21697   2.24900
 Alpha virt. eigenvalues --    2.25435   2.26515   2.27298   2.28391   2.32815
 Alpha virt. eigenvalues --    2.34902   2.36790   2.37132   2.38245   2.38776
 Alpha virt. eigenvalues --    2.39950   2.41188   2.41581   2.42404   2.43908
 Alpha virt. eigenvalues --    2.44337   2.45664   2.46579   2.48201   2.48510
 Alpha virt. eigenvalues --    2.49795   2.50400   2.52230   2.53490   2.54082
 Alpha virt. eigenvalues --    2.56689   2.57374   2.57956   2.59928   2.61766
 Alpha virt. eigenvalues --    2.62472   2.64131   2.65519   2.66628   2.68015
 Alpha virt. eigenvalues --    2.68465   2.68820   2.69197   2.72208   2.72959
 Alpha virt. eigenvalues --    2.74759   2.75263   2.76076   2.77263   2.78396
 Alpha virt. eigenvalues --    2.78674   2.79791   2.80774   2.83080   2.83361
 Alpha virt. eigenvalues --    2.84188   2.85380   2.86438   2.88518   2.90010
 Alpha virt. eigenvalues --    2.92047   2.94510   2.95453   2.96519   3.00309
 Alpha virt. eigenvalues --    3.01528   3.01987   3.03038   3.04332   3.05441
 Alpha virt. eigenvalues --    3.06617   3.08491   3.12787   3.13431   3.16995
 Alpha virt. eigenvalues --    3.17730   3.18449   3.19558   3.22136   3.23984
 Alpha virt. eigenvalues --    3.36302   3.38024   3.40554   3.42623   3.51757
 Alpha virt. eigenvalues --    3.52290   3.52847   3.57023   3.58778   3.60149
 Alpha virt. eigenvalues --    3.61211   3.62200   3.62338   3.64686   3.67352
 Alpha virt. eigenvalues --    3.67978   3.70012   3.72832   3.75857   3.79284
 Alpha virt. eigenvalues --    3.99220   4.15950   4.23762   4.44256   4.48032
 Alpha virt. eigenvalues --    4.50761   4.53100   4.58695   4.59564   4.63022
 Alpha virt. eigenvalues --    4.68982   4.72340   4.74144   4.81334   4.85898
 Alpha virt. eigenvalues --    4.94131   5.00163   5.07462  40.89106
  Beta  occ. eigenvalues -- -325.42084-102.73627 -39.79438 -34.85109 -34.84978
  Beta  occ. eigenvalues --  -34.84239 -19.80047 -19.79917 -19.75948 -19.75586
  Beta  occ. eigenvalues --  -19.73894 -19.71505 -14.86767 -14.85570 -10.79454
  Beta  occ. eigenvalues --  -10.79211 -10.68516 -10.67579 -10.61487 -10.60937
  Beta  occ. eigenvalues --   -9.81340  -7.46258  -7.46164  -7.46134  -4.73968
  Beta  occ. eigenvalues --   -3.16061  -3.15045  -3.14947  -1.31902  -1.31672
  Beta  occ. eigenvalues --   -1.22404  -1.22077  -1.18328  -1.15986  -1.07941
  Beta  occ. eigenvalues --   -1.06930  -0.90642  -0.90313  -0.84971  -0.80979
  Beta  occ. eigenvalues --   -0.80386  -0.76589  -0.73175  -0.66597  -0.66157
  Beta  occ. eigenvalues --   -0.64222  -0.63814  -0.62936  -0.62581  -0.61962
  Beta  occ. eigenvalues --   -0.61462  -0.58533  -0.58170  -0.57426  -0.56789
  Beta  occ. eigenvalues --   -0.54609  -0.53471  -0.52326  -0.52001  -0.51323
  Beta  occ. eigenvalues --   -0.51026  -0.50314  -0.49558  -0.48857  -0.48778
  Beta  occ. eigenvalues --   -0.48049  -0.47137  -0.46125  -0.45767  -0.44583
  Beta  occ. eigenvalues --   -0.43882  -0.43363  -0.42836  -0.42583  -0.41927
  Beta  occ. eigenvalues --   -0.40627  -0.39935  -0.33852  -0.33565  -0.33301
  Beta virt. eigenvalues --   -0.03231  -0.00769   0.00141   0.00858   0.01415
  Beta virt. eigenvalues --    0.01668   0.01929   0.03067   0.03477   0.04014
  Beta virt. eigenvalues --    0.04592   0.05102   0.05702   0.05856   0.06257
  Beta virt. eigenvalues --    0.06766   0.07483   0.07559   0.08106   0.08553
  Beta virt. eigenvalues --    0.08990   0.09741   0.09780   0.10136   0.10468
  Beta virt. eigenvalues --    0.11181   0.11269   0.11952   0.12210   0.12466
  Beta virt. eigenvalues --    0.12994   0.13338   0.13751   0.14612   0.14723
  Beta virt. eigenvalues --    0.14879   0.15066   0.15449   0.15948   0.16208
  Beta virt. eigenvalues --    0.16705   0.16944   0.17269   0.17757   0.17944
  Beta virt. eigenvalues --    0.18468   0.18888   0.19154   0.19484   0.19900
  Beta virt. eigenvalues --    0.20185   0.20809   0.21113   0.21675   0.22574
  Beta virt. eigenvalues --    0.22901   0.23113   0.23325   0.23776   0.24682
  Beta virt. eigenvalues --    0.24969   0.25201   0.25263   0.26012   0.26345
  Beta virt. eigenvalues --    0.26661   0.26853   0.27514   0.27823   0.28199
  Beta virt. eigenvalues --    0.28299   0.28805   0.29279   0.29675   0.29957
  Beta virt. eigenvalues --    0.30085   0.30497   0.30622   0.31858   0.32011
  Beta virt. eigenvalues --    0.32380   0.32704   0.32901   0.34255   0.34573
  Beta virt. eigenvalues --    0.34674   0.35012   0.35419   0.36112   0.36222
  Beta virt. eigenvalues --    0.37052   0.37640   0.38525   0.38930   0.39667
  Beta virt. eigenvalues --    0.40374   0.40938   0.41052   0.41707   0.42609
  Beta virt. eigenvalues --    0.43223   0.43947   0.44519   0.44782   0.45406
  Beta virt. eigenvalues --    0.46166   0.46700   0.47465   0.48094   0.48545
  Beta virt. eigenvalues --    0.49251   0.50930   0.51799   0.52627   0.53568
  Beta virt. eigenvalues --    0.54830   0.56106   0.56672   0.57924   0.59459
  Beta virt. eigenvalues --    0.60652   0.62624   0.65022   0.66201   0.73100
  Beta virt. eigenvalues --    0.75852   0.76670   0.77788   0.78947   0.80653
  Beta virt. eigenvalues --    0.81538   0.82813   0.83524   0.84976   0.85447
  Beta virt. eigenvalues --    0.85821   0.87165   0.87766   0.89413   0.90393
  Beta virt. eigenvalues --    0.91066   0.93075   0.94745   0.96069   0.97462
  Beta virt. eigenvalues --    0.98480   0.98801   0.99715   1.02390   1.04084
  Beta virt. eigenvalues --    1.05482   1.06020   1.06777   1.07466   1.08056
  Beta virt. eigenvalues --    1.08157   1.10163   1.10831   1.11795   1.12028
  Beta virt. eigenvalues --    1.12797   1.12935   1.13968   1.14879   1.16145
  Beta virt. eigenvalues --    1.17043   1.18801   1.19948   1.21786   1.22272
  Beta virt. eigenvalues --    1.23688   1.23733   1.25343   1.26008   1.26365
  Beta virt. eigenvalues --    1.27726   1.28433   1.29629   1.29841   1.30334
  Beta virt. eigenvalues --    1.30766   1.31129   1.32321   1.33430   1.33582
  Beta virt. eigenvalues --    1.34722   1.35741   1.36109   1.38408   1.38925
  Beta virt. eigenvalues --    1.41010   1.41305   1.42505   1.43611   1.44309
  Beta virt. eigenvalues --    1.45778   1.46476   1.47713   1.48941   1.52149
  Beta virt. eigenvalues --    1.52898   1.54777   1.56354   1.58049   1.59716
  Beta virt. eigenvalues --    1.61364   1.62677   1.63761   1.64153   1.65328
  Beta virt. eigenvalues --    1.67549   1.68593   1.69952   1.70791   1.72298
  Beta virt. eigenvalues --    1.74313   1.75393   1.76301   1.77969   1.79191
  Beta virt. eigenvalues --    1.80600   1.82732   1.83609   1.85065   1.88586
  Beta virt. eigenvalues --    1.88897   1.91859   1.93641   1.93840   1.95951
  Beta virt. eigenvalues --    1.96488   1.98331   1.99587   2.00039   2.01672
  Beta virt. eigenvalues --    2.01925   2.04953   2.05396   2.08379   2.09030
  Beta virt. eigenvalues --    2.11048   2.11625   2.14071   2.14354   2.14842
  Beta virt. eigenvalues --    2.16378   2.17309   2.19555   2.21226   2.21820
  Beta virt. eigenvalues --    2.25035   2.25522   2.26561   2.27351   2.28687
  Beta virt. eigenvalues --    2.33192   2.35249   2.36973   2.37257   2.38388
  Beta virt. eigenvalues --    2.38866   2.40107   2.41317   2.41622   2.42953
  Beta virt. eigenvalues --    2.44069   2.44805   2.45875   2.46816   2.48511
  Beta virt. eigenvalues --    2.48782   2.49951   2.50685   2.52356   2.53688
  Beta virt. eigenvalues --    2.54805   2.56779   2.57645   2.58275   2.60407
  Beta virt. eigenvalues --    2.61966   2.62892   2.64367   2.65769   2.66736
  Beta virt. eigenvalues --    2.68135   2.68509   2.68900   2.69459   2.72535
  Beta virt. eigenvalues --    2.73343   2.74776   2.75744   2.76089   2.77323
  Beta virt. eigenvalues --    2.78487   2.78837   2.79864   2.81562   2.83279
  Beta virt. eigenvalues --    2.83763   2.84350   2.85525   2.86705   2.88715
  Beta virt. eigenvalues --    2.90364   2.94018   2.94854   2.96055   2.96733
  Beta virt. eigenvalues --    3.00585   3.01750   3.02053   3.04311   3.04992
  Beta virt. eigenvalues --    3.06102   3.07716   3.08994   3.12947   3.14178
  Beta virt. eigenvalues --    3.17178   3.17751   3.18464   3.19717   3.22210
  Beta virt. eigenvalues --    3.24088   3.36443   3.38302   3.40585   3.42651
  Beta virt. eigenvalues --    3.51789   3.52316   3.52849   3.57092   3.58808
  Beta virt. eigenvalues --    3.60169   3.61235   3.62247   3.62353   3.64721
  Beta virt. eigenvalues --    3.67383   3.68021   3.70028   3.72914   3.75905
  Beta virt. eigenvalues --    3.79353   3.99710   4.17659   4.25369   4.44294
  Beta virt. eigenvalues --    4.48077   4.50798   4.53154   4.58759   4.59634
  Beta virt. eigenvalues --    4.63035   4.69012   4.72405   4.74244   4.81418
  Beta virt. eigenvalues --    4.86030   4.94186   5.00280   5.07571  40.91080
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.707261  -0.729848  -0.065462  -0.030330  -0.004152   0.047531
     2  C   -0.729848   6.836409   0.069739  -0.063327  -0.063878  -0.046800
     3  C   -0.065462   0.069739   5.392905   0.464617   0.394255   0.368542
     4  H   -0.030330  -0.063327   0.464617   0.514892  -0.034683  -0.030142
     5  H   -0.004152  -0.063878   0.394255  -0.034683   0.522097  -0.036324
     6  H    0.047531  -0.046800   0.368542  -0.030142  -0.036324   0.565098
     7  N    0.213511  -0.256588  -0.075703  -0.010718   0.010693   0.012359
     8  H   -0.061592   0.387679  -0.007579  -0.006248   0.004128  -0.008350
     9  H    0.046244  -0.130032  -0.015952  -0.010681   0.010972  -0.001228
    10  H    0.037563  -0.100474   0.022694  -0.001928  -0.002100   0.000210
    11  O    0.277648  -0.018742  -0.017413   0.000124  -0.002723   0.002668
    12  H   -0.062976   0.028986   0.012929   0.006184  -0.003702   0.000393
    13  O    0.479787  -0.218705   0.004637  -0.001021   0.000805  -0.000603
    14  Cu  -0.425117   0.374982  -0.022685   0.013368   0.007200  -0.011062
    15  Cl   0.028767  -0.026597  -0.010175  -0.001747  -0.001003   0.001162
    16  C   -0.055830   0.030610   0.001842   0.000346  -0.000133   0.000005
    17  C    0.046251  -0.070794  -0.004334  -0.000970   0.000068   0.000337
    18  C    0.000860   0.017627   0.002234   0.000271  -0.000016  -0.000064
    19  H   -0.000613   0.000954  -0.000347  -0.000024   0.000027  -0.000028
    20  H    0.006798  -0.007496   0.000683  -0.000010  -0.000022   0.000089
    21  H   -0.001347   0.000865  -0.000039  -0.000005  -0.000004   0.000004
    22  N   -0.022992   0.012434  -0.001020  -0.001055   0.000804   0.000182
    23  H    0.002620  -0.003062   0.000126   0.000010  -0.000008   0.000011
    24  H   -0.021192   0.019527   0.000016   0.000170  -0.000131  -0.000014
    25  H    0.019354  -0.021170   0.001159   0.000026   0.000327  -0.000107
    26  O    0.001317  -0.000520   0.000018  -0.000002  -0.000005   0.000002
    27  H    0.000820  -0.000783   0.000027   0.000000  -0.000016   0.000008
    28  O   -0.030297   0.007154  -0.002383  -0.000109   0.000501  -0.000155
    29  O    0.010616  -0.043229   0.009321  -0.001150   0.000448  -0.000407
    30  O    0.000546  -0.000672   0.000097   0.000016  -0.000062   0.000006
    31  H   -0.002051   0.004544   0.000021   0.000364  -0.000134   0.000004
    32  H    0.001034  -0.000031  -0.000264   0.000015   0.000040   0.000005
    33  H    0.000265  -0.000408   0.000008  -0.000004   0.000000  -0.000001
    34  H   -0.001082   0.002285   0.000149   0.000268  -0.000071   0.000005
               7          8          9         10         11         12
     1  C    0.213511  -0.061592   0.046244   0.037563   0.277648  -0.062976
     2  C   -0.256588   0.387679  -0.130032  -0.100474  -0.018742   0.028986
     3  C   -0.075703  -0.007579  -0.015952   0.022694  -0.017413   0.012929
     4  H   -0.010718  -0.006248  -0.010681  -0.001928   0.000124   0.006184
     5  H    0.010693   0.004128   0.010972  -0.002100  -0.002723  -0.003702
     6  H    0.012359  -0.008350  -0.001228   0.000210   0.002668   0.000393
     7  N    7.423867  -0.047460   0.336363   0.360591  -0.004331   0.006846
     8  H   -0.047460   0.489446  -0.003493   0.005007   0.003069  -0.007893
     9  H    0.336363  -0.003493   0.325926  -0.022579   0.000112  -0.000077
    10  H    0.360591   0.005007  -0.022579   0.330536   0.000298   0.000117
    11  O   -0.004331   0.003069   0.000112   0.000298   7.996540   0.215975
    12  H    0.006846  -0.007893  -0.000077   0.000117   0.215975   0.367786
    13  O    0.020240  -0.002197   0.002911   0.006406  -0.054670   0.010408
    14  Cu  -0.521646   0.027634  -0.032601  -0.044702  -0.008409  -0.014514
    15  Cl   0.021437  -0.001688   0.008607   0.007120   0.001039   0.000323
    16  C   -0.036282  -0.000401  -0.012493  -0.001005  -0.001368  -0.000835
    17  C    0.037272  -0.002509   0.020623   0.004865   0.002181   0.000825
    18  C   -0.022764   0.001437  -0.000554  -0.003929  -0.000634  -0.000104
    19  H   -0.001263   0.000670   0.000252  -0.000155   0.000007  -0.000019
    20  H    0.003603  -0.002125   0.001413   0.000130   0.000079   0.000188
    21  H   -0.000691   0.000158  -0.000049  -0.000039  -0.000003  -0.000011
    22  N    0.124990  -0.003413  -0.006780  -0.008120  -0.000068  -0.000539
    23  H    0.000893  -0.000321   0.000529   0.000353   0.000035   0.000036
    24  H   -0.015421   0.000276  -0.005530  -0.001596   0.000012  -0.000191
    25  H    0.006265  -0.001224   0.008585   0.001773   0.000083   0.000456
    26  O    0.000448  -0.000018   0.000088   0.000087  -0.000011   0.000001
    27  H    0.000423  -0.000019  -0.000166   0.000058  -0.000037  -0.000011
    28  O    0.006022  -0.000220   0.002426   0.000510   0.000635  -0.000023
    29  O   -0.031968  -0.002202   0.042838  -0.001742   0.000032   0.000179
    30  O   -0.000357  -0.000100   0.000414  -0.000556  -0.000002   0.000001
    31  H    0.002789   0.000840  -0.004621  -0.000203  -0.000010  -0.000004
    32  H    0.000093  -0.000032   0.000078   0.000186   0.000029   0.000034
    33  H    0.000749  -0.000010   0.000043   0.000234  -0.000001   0.000000
    34  H    0.003400  -0.000958  -0.003144   0.000164  -0.000025   0.000008
              13         14         15         16         17         18
     1  C    0.479787  -0.425117   0.028767  -0.055830   0.046251   0.000860
     2  C   -0.218705   0.374982  -0.026597   0.030610  -0.070794   0.017627
     3  C    0.004637  -0.022685  -0.010175   0.001842  -0.004334   0.002234
     4  H   -0.001021   0.013368  -0.001747   0.000346  -0.000970   0.000271
     5  H    0.000805   0.007200  -0.001003  -0.000133   0.000068  -0.000016
     6  H   -0.000603  -0.011062   0.001162   0.000005   0.000337  -0.000064
     7  N    0.020240  -0.521646   0.021437  -0.036282   0.037272  -0.022764
     8  H   -0.002197   0.027634  -0.001688  -0.000401  -0.002509   0.001437
     9  H    0.002911  -0.032601   0.008607  -0.012493   0.020623  -0.000554
    10  H    0.006406  -0.044702   0.007120  -0.001005   0.004865  -0.003929
    11  O   -0.054670  -0.008409   0.001039  -0.001368   0.002181  -0.000634
    12  H    0.010408  -0.014514   0.000323  -0.000835   0.000825  -0.000104
    13  O    8.051970   0.124560   0.007353  -0.013900   0.010046  -0.003390
    14  Cu   0.124560  29.732365  -0.060537  -0.257747   0.166468   0.079707
    15  Cl   0.007353  -0.060537  17.697596   0.012866  -0.027013   0.000318
    16  C   -0.013900  -0.257747   0.012866   6.424530  -2.141373   0.287439
    17  C    0.010046   0.166468  -0.027013  -2.141373  10.038906  -1.164794
    18  C   -0.003390   0.079707   0.000318   0.287439  -1.164794   5.976482
    19  H   -0.000230   0.011609   0.000081  -0.007500  -0.058137   0.439920
    20  H   -0.000391  -0.015187  -0.001368  -0.062439   0.071844   0.356661
    21  H    0.000367  -0.001361   0.000238   0.040415  -0.171815   0.477806
    22  N    0.000879  -0.366385   0.028605   0.402958  -0.923511   0.223685
    23  H    0.000385   0.027034  -0.002700  -0.170280   0.641663  -0.095847
    24  H    0.001168  -0.068142  -0.017319   0.026709  -0.063149  -0.015409
    25  H   -0.002861  -0.016252   0.010983   0.040908  -0.107531   0.025572
    26  O    0.000454   0.012124   0.001122   0.339967  -0.147813   0.003630
    27  H    0.000288   0.006872  -0.000251  -0.009970   0.004683   0.004703
    28  O    0.004876   0.034611   0.004581   0.402108   0.035295  -0.082232
    29  O    0.000017   0.016567  -0.001567   0.002316  -0.003888   0.002956
    30  O   -0.000318   0.024020  -0.065773   0.017119  -0.037346   0.007048
    31  H    0.000025   0.003065  -0.000469  -0.001471   0.002161  -0.000524
    32  H    0.000727  -0.004093   0.069204   0.002317   0.001664  -0.002392
    33  H   -0.000026  -0.004276   0.003098   0.004847  -0.009875   0.000358
    34  H   -0.000021  -0.001092  -0.000048   0.000721   0.001148  -0.000366
              19         20         21         22         23         24
     1  C   -0.000613   0.006798  -0.001347  -0.022992   0.002620  -0.021192
     2  C    0.000954  -0.007496   0.000865   0.012434  -0.003062   0.019527
     3  C   -0.000347   0.000683  -0.000039  -0.001020   0.000126   0.000016
     4  H   -0.000024  -0.000010  -0.000005  -0.001055   0.000010   0.000170
     5  H    0.000027  -0.000022  -0.000004   0.000804  -0.000008  -0.000131
     6  H   -0.000028   0.000089   0.000004   0.000182   0.000011  -0.000014
     7  N   -0.001263   0.003603  -0.000691   0.124990   0.000893  -0.015421
     8  H    0.000670  -0.002125   0.000158  -0.003413  -0.000321   0.000276
     9  H    0.000252   0.001413  -0.000049  -0.006780   0.000529  -0.005530
    10  H   -0.000155   0.000130  -0.000039  -0.008120   0.000353  -0.001596
    11  O    0.000007   0.000079  -0.000003  -0.000068   0.000035   0.000012
    12  H   -0.000019   0.000188  -0.000011  -0.000539   0.000036  -0.000191
    13  O   -0.000230  -0.000391   0.000367   0.000879   0.000385   0.001168
    14  Cu   0.011609  -0.015187  -0.001361  -0.366385   0.027034  -0.068142
    15  Cl   0.000081  -0.001368   0.000238   0.028605  -0.002700  -0.017319
    16  C   -0.007500  -0.062439   0.040415   0.402958  -0.170280   0.026709
    17  C   -0.058137   0.071844  -0.171815  -0.923511   0.641663  -0.063149
    18  C    0.439920   0.356661   0.477806   0.223685  -0.095847  -0.015409
    19  H    0.511153  -0.042041  -0.015208  -0.004421  -0.015950  -0.001387
    20  H   -0.042041   0.553946  -0.043033  -0.026945   0.022113  -0.001816
    21  H   -0.015208  -0.043033   0.521973   0.021499  -0.017219   0.002448
    22  N   -0.004421  -0.026945   0.021499   7.690367  -0.134945   0.360741
    23  H   -0.015950   0.022113  -0.017219  -0.134945   0.535478  -0.011395
    24  H   -0.001387  -0.001816   0.002448   0.360741  -0.011395   0.357323
    25  H    0.005545   0.000467  -0.004317   0.304897   0.002937  -0.062381
    26  O   -0.000027  -0.004977   0.013490   0.006103  -0.006699   0.001688
    27  H    0.000073   0.000312  -0.000962   0.000918   0.000948  -0.001552
    28  O   -0.001033   0.003596   0.000501   0.016063   0.002961   0.019756
    29  O   -0.004155  -0.001957   0.001002  -0.041225   0.001801  -0.010881
    30  O    0.000413  -0.000138  -0.000244  -0.039415   0.000328   0.058550
    31  H    0.000535   0.000203   0.000032   0.002705  -0.000107   0.001047
    32  H   -0.000254   0.000265  -0.000076  -0.006396   0.002660  -0.011242
    33  H    0.000025  -0.000061   0.000008   0.005488  -0.002682   0.002015
    34  H   -0.000671  -0.000018  -0.000004   0.002224   0.000064   0.001266
              25         26         27         28         29         30
     1  C    0.019354   0.001317   0.000820  -0.030297   0.010616   0.000546
     2  C   -0.021170  -0.000520  -0.000783   0.007154  -0.043229  -0.000672
     3  C    0.001159   0.000018   0.000027  -0.002383   0.009321   0.000097
     4  H    0.000026  -0.000002   0.000000  -0.000109  -0.001150   0.000016
     5  H    0.000327  -0.000005  -0.000016   0.000501   0.000448  -0.000062
     6  H   -0.000107   0.000002   0.000008  -0.000155  -0.000407   0.000006
     7  N    0.006265   0.000448   0.000423   0.006022  -0.031968  -0.000357
     8  H   -0.001224  -0.000018  -0.000019  -0.000220  -0.002202  -0.000100
     9  H    0.008585   0.000088  -0.000166   0.002426   0.042838   0.000414
    10  H    0.001773   0.000087   0.000058   0.000510  -0.001742  -0.000556
    11  O    0.000083  -0.000011  -0.000037   0.000635   0.000032  -0.000002
    12  H    0.000456   0.000001  -0.000011  -0.000023   0.000179   0.000001
    13  O   -0.002861   0.000454   0.000288   0.004876   0.000017  -0.000318
    14  Cu  -0.016252   0.012124   0.006872   0.034611   0.016567   0.024020
    15  Cl   0.010983   0.001122  -0.000251   0.004581  -0.001567  -0.065773
    16  C    0.040908   0.339967  -0.009970   0.402108   0.002316   0.017119
    17  C   -0.107531  -0.147813   0.004683   0.035295  -0.003888  -0.037346
    18  C    0.025572   0.003630   0.004703  -0.082232   0.002956   0.007048
    19  H    0.005545  -0.000027   0.000073  -0.001033  -0.004155   0.000413
    20  H    0.000467  -0.004977   0.000312   0.003596  -0.001957  -0.000138
    21  H   -0.004317   0.013490  -0.000962   0.000501   0.001002  -0.000244
    22  N    0.304897   0.006103   0.000918   0.016063  -0.041225  -0.039415
    23  H    0.002937  -0.006699   0.000948   0.002961   0.001801   0.000328
    24  H   -0.062381   0.001688  -0.001552   0.019756  -0.010881   0.058550
    25  H    0.374361   0.000234   0.000363  -0.005322   0.038149  -0.008590
    26  O    0.000234   8.099221   0.240594  -0.128512   0.000018   0.000355
    27  H    0.000363   0.240594   0.305920  -0.004612   0.000019   0.000290
    28  O   -0.005322  -0.128512  -0.004612   8.116211  -0.000375  -0.004003
    29  O    0.038149   0.000018   0.000019  -0.000375   8.251173   0.000400
    30  O   -0.008590   0.000355   0.000290  -0.004003   0.000400   8.287477
    31  H   -0.005487   0.000005   0.000000  -0.000052   0.276316  -0.000153
    32  H    0.003836   0.000040   0.000155  -0.001905  -0.000079   0.250985
    33  H    0.000198  -0.000141   0.000096   0.000348   0.000119   0.279504
    34  H   -0.003260  -0.000025   0.000004   0.000059   0.285561   0.000183
              31         32         33         34
     1  C   -0.002051   0.001034   0.000265  -0.001082
     2  C    0.004544  -0.000031  -0.000408   0.002285
     3  C    0.000021  -0.000264   0.000008   0.000149
     4  H    0.000364   0.000015  -0.000004   0.000268
     5  H   -0.000134   0.000040   0.000000  -0.000071
     6  H    0.000004   0.000005  -0.000001   0.000005
     7  N    0.002789   0.000093   0.000749   0.003400
     8  H    0.000840  -0.000032  -0.000010  -0.000958
     9  H   -0.004621   0.000078   0.000043  -0.003144
    10  H   -0.000203   0.000186   0.000234   0.000164
    11  O   -0.000010   0.000029  -0.000001  -0.000025
    12  H   -0.000004   0.000034   0.000000   0.000008
    13  O    0.000025   0.000727  -0.000026  -0.000021
    14  Cu   0.003065  -0.004093  -0.004276  -0.001092
    15  Cl  -0.000469   0.069204   0.003098  -0.000048
    16  C   -0.001471   0.002317   0.004847   0.000721
    17  C    0.002161   0.001664  -0.009875   0.001148
    18  C   -0.000524  -0.002392   0.000358  -0.000366
    19  H    0.000535  -0.000254   0.000025  -0.000671
    20  H    0.000203   0.000265  -0.000061  -0.000018
    21  H    0.000032  -0.000076   0.000008  -0.000004
    22  N    0.002705  -0.006396   0.005488   0.002224
    23  H   -0.000107   0.002660  -0.002682   0.000064
    24  H    0.001047  -0.011242   0.002015   0.001266
    25  H   -0.005487   0.003836   0.000198  -0.003260
    26  O    0.000005   0.000040  -0.000141  -0.000025
    27  H    0.000000   0.000155   0.000096   0.000004
    28  O   -0.000052  -0.001905   0.000348   0.000059
    29  O    0.276316  -0.000079   0.000119   0.285561
    30  O   -0.000153   0.250985   0.279504   0.000183
    31  H    0.323572  -0.000027  -0.000021  -0.017991
    32  H   -0.000027   0.342935  -0.026475  -0.000005
    33  H   -0.000021  -0.026475   0.335789  -0.000015
    34  H   -0.017991  -0.000005  -0.000015   0.320059
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.045130   0.033396   0.004682   0.002143   0.001795  -0.004378
     2  C    0.033396  -0.018678  -0.006325  -0.001049  -0.000936   0.001333
     3  C    0.004682  -0.006325   0.001620  -0.000339  -0.000330   0.001928
     4  H    0.002143  -0.001049  -0.000339  -0.000261  -0.000197   0.000501
     5  H    0.001795  -0.000936  -0.000330  -0.000197  -0.000390   0.000411
     6  H   -0.004378   0.001333   0.001928   0.000501   0.000411   0.000016
     7  N   -0.021248   0.014266  -0.000759   0.000521   0.000888  -0.000664
     8  H    0.002996  -0.002421  -0.000166  -0.000244  -0.000144   0.000473
     9  H   -0.001758   0.002449  -0.000016   0.000172   0.000060  -0.000210
    10  H   -0.001869   0.001601  -0.000050   0.000201   0.000138  -0.000089
    11  O    0.002397  -0.005335   0.001200   0.000002  -0.000070   0.000300
    12  H    0.001957   0.000066  -0.001266  -0.000118  -0.000078   0.000108
    13  O    0.004951  -0.009934   0.001982   0.000075  -0.000081   0.000132
    14  Cu   0.020711  -0.014594   0.000625  -0.001021  -0.001065   0.000808
    15  Cl  -0.001525   0.000985  -0.000241   0.000070   0.000114  -0.000056
    16  C    0.006068  -0.005461  -0.000182  -0.000107  -0.000092   0.000088
    17  C   -0.002183   0.001089   0.000353   0.000096   0.000014  -0.000023
    18  C   -0.001293   0.001688  -0.000024   0.000014   0.000023  -0.000027
    19  H   -0.000046   0.000100  -0.000023   0.000000   0.000000  -0.000001
    20  H   -0.000476   0.000322   0.000066   0.000010   0.000006  -0.000012
    21  H   -0.000004   0.000008   0.000000   0.000001   0.000000   0.000000
    22  N    0.003245  -0.003096   0.000104  -0.000043  -0.000050   0.000060
    23  H   -0.000112   0.000077   0.000003   0.000002   0.000000   0.000000
    24  H    0.000008   0.000282  -0.000127   0.000013  -0.000004  -0.000001
    25  H    0.000766  -0.000443  -0.000046  -0.000065  -0.000032   0.000036
    26  O   -0.000100   0.000029  -0.000005   0.000000   0.000001   0.000000
    27  H    0.000075  -0.000081  -0.000004  -0.000001  -0.000001   0.000001
    28  O   -0.002574   0.002932  -0.000432   0.000018   0.000027  -0.000027
    29  O    0.000076   0.000088  -0.000039  -0.000019  -0.000011   0.000017
    30  O   -0.000072   0.000126  -0.000011   0.000004   0.000004  -0.000002
    31  H   -0.000021  -0.000084   0.000025   0.000006   0.000003  -0.000002
    32  H   -0.000093   0.000072   0.000000   0.000005   0.000003  -0.000002
    33  H    0.000000  -0.000003   0.000001   0.000000   0.000000   0.000000
    34  H    0.000100  -0.000090  -0.000010  -0.000010  -0.000003   0.000007
               7          8          9         10         11         12
     1  C   -0.021248   0.002996  -0.001758  -0.001869   0.002397   0.001957
     2  C    0.014266  -0.002421   0.002449   0.001601  -0.005335   0.000066
     3  C   -0.000759  -0.000166  -0.000016  -0.000050   0.001200  -0.001266
     4  H    0.000521  -0.000244   0.000172   0.000201   0.000002  -0.000118
     5  H    0.000888  -0.000144   0.000060   0.000138  -0.000070  -0.000078
     6  H   -0.000664   0.000473  -0.000210  -0.000089   0.000300   0.000108
     7  N    0.117510   0.001851  -0.003269  -0.005664   0.000434   0.000203
     8  H    0.001851  -0.000648   0.000189   0.000203  -0.000018  -0.000173
     9  H   -0.003269   0.000189  -0.002522   0.000007  -0.000098   0.000087
    10  H   -0.005664   0.000203   0.000007  -0.003262   0.000095  -0.000048
    11  O    0.000434  -0.000018  -0.000098   0.000095   0.002502  -0.000902
    12  H    0.000203  -0.000173   0.000087  -0.000048  -0.000902   0.000703
    13  O   -0.016297   0.000041  -0.000673   0.000222   0.000348  -0.000213
    14  Cu   0.017920  -0.002211   0.000363   0.006241  -0.001144   0.000429
    15  Cl  -0.004940   0.000150   0.000077  -0.000473  -0.000014  -0.000016
    16  C    0.005318  -0.000439   0.000869   0.000231  -0.000108  -0.000029
    17  C   -0.008660   0.000372  -0.000642  -0.000105   0.000083  -0.000033
    18  C    0.001638  -0.000032  -0.000140   0.000006  -0.000002   0.000038
    19  H    0.000077   0.000008   0.000031  -0.000013  -0.000003   0.000002
    20  H   -0.000255   0.000038  -0.000113   0.000036   0.000028   0.000002
    21  H   -0.000013   0.000005  -0.000008  -0.000005   0.000000   0.000000
    22  N   -0.022846   0.000247   0.000240   0.000186  -0.000034  -0.000053
    23  H    0.000000   0.000007  -0.000061   0.000007   0.000001  -0.000001
    24  H    0.000037   0.000047   0.000015  -0.000197  -0.000016   0.000004
    25  H    0.002115  -0.000169   0.000252   0.000113  -0.000004  -0.000007
    26  O    0.000038  -0.000002   0.000019  -0.000013  -0.000001   0.000001
    27  H    0.000102  -0.000007   0.000011   0.000001  -0.000003  -0.000001
    28  O    0.003735   0.000085   0.000304  -0.000481  -0.000133   0.000040
    29  O    0.000393  -0.000033   0.000188  -0.000038  -0.000001  -0.000004
    30  O   -0.000507   0.000010  -0.000030   0.000003   0.000000   0.000001
    31  H    0.000040   0.000006  -0.000033   0.000004   0.000001  -0.000001
    32  H   -0.000035   0.000004  -0.000023  -0.000034   0.000001   0.000000
    33  H   -0.000011   0.000000  -0.000002   0.000006   0.000000   0.000000
    34  H    0.000018  -0.000011   0.000020   0.000013   0.000000  -0.000002
              13         14         15         16         17         18
     1  C    0.004951   0.020711  -0.001525   0.006068  -0.002183  -0.001293
     2  C   -0.009934  -0.014594   0.000985  -0.005461   0.001089   0.001688
     3  C    0.001982   0.000625  -0.000241  -0.000182   0.000353  -0.000024
     4  H    0.000075  -0.001021   0.000070  -0.000107   0.000096   0.000014
     5  H   -0.000081  -0.001065   0.000114  -0.000092   0.000014   0.000023
     6  H    0.000132   0.000808  -0.000056   0.000088  -0.000023  -0.000027
     7  N   -0.016297   0.017920  -0.004940   0.005318  -0.008660   0.001638
     8  H    0.000041  -0.002211   0.000150  -0.000439   0.000372  -0.000032
     9  H   -0.000673   0.000363   0.000077   0.000869  -0.000642  -0.000140
    10  H    0.000222   0.006241  -0.000473   0.000231  -0.000105   0.000006
    11  O    0.000348  -0.001144  -0.000014  -0.000108   0.000083  -0.000002
    12  H   -0.000213   0.000429  -0.000016  -0.000029  -0.000033   0.000038
    13  O    0.069522  -0.013990  -0.000166  -0.000270   0.001762  -0.000376
    14  Cu  -0.013990   0.757922   0.016539   0.018331   0.001753  -0.009868
    15  Cl  -0.000166   0.016539  -0.006992  -0.001531  -0.000124   0.000602
    16  C   -0.000270   0.018331  -0.001531  -0.043877   0.026280   0.006357
    17  C    0.001762   0.001753  -0.000124   0.026280  -0.011259   0.003025
    18  C   -0.000376  -0.009868   0.000602   0.006357   0.003025  -0.011268
    19  H   -0.000068   0.000296  -0.000005   0.000084  -0.001456   0.000723
    20  H    0.000270  -0.001896   0.000114   0.002679   0.000088  -0.001645
    21  H   -0.000018   0.000251  -0.000010   0.000263  -0.001632   0.001152
    22  N    0.004497   0.014474  -0.003690  -0.014447  -0.001153   0.004800
    23  H   -0.000016  -0.001548   0.000110   0.003649   0.000929  -0.001754
    24  H   -0.000513   0.006279  -0.000582  -0.000950  -0.002733   0.001773
    25  H    0.000076  -0.001745   0.000247  -0.002166   0.002770  -0.000307
    26  O   -0.000197  -0.001722   0.000048   0.000680  -0.004189   0.001351
    27  H   -0.000056  -0.000012   0.000011  -0.000973   0.000309   0.000254
    28  O   -0.011887  -0.016726  -0.000836   0.006242  -0.020961   0.005435
    29  O   -0.000028  -0.000658   0.000025   0.000187   0.000057  -0.000117
    30  O    0.000035   0.000538  -0.000097   0.000187   0.000132  -0.000150
    31  H    0.000005  -0.000075   0.000002   0.000071  -0.000155   0.000025
    32  H   -0.000017   0.000117   0.000064   0.000332  -0.000150  -0.000079
    33  H    0.000012  -0.000194   0.000028   0.000038   0.000085  -0.000041
    34  H    0.000009   0.000046  -0.000005  -0.000099   0.000131   0.000017
              19         20         21         22         23         24
     1  C   -0.000046  -0.000476  -0.000004   0.003245  -0.000112   0.000008
     2  C    0.000100   0.000322   0.000008  -0.003096   0.000077   0.000282
     3  C   -0.000023   0.000066   0.000000   0.000104   0.000003  -0.000127
     4  H    0.000000   0.000010   0.000001  -0.000043   0.000002   0.000013
     5  H    0.000000   0.000006   0.000000  -0.000050   0.000000  -0.000004
     6  H   -0.000001  -0.000012   0.000000   0.000060   0.000000  -0.000001
     7  N    0.000077  -0.000255  -0.000013  -0.022846   0.000000   0.000037
     8  H    0.000008   0.000038   0.000005   0.000247   0.000007   0.000047
     9  H    0.000031  -0.000113  -0.000008   0.000240  -0.000061   0.000015
    10  H   -0.000013   0.000036  -0.000005   0.000186   0.000007  -0.000197
    11  O   -0.000003   0.000028   0.000000  -0.000034   0.000001  -0.000016
    12  H    0.000002   0.000002   0.000000  -0.000053  -0.000001   0.000004
    13  O   -0.000068   0.000270  -0.000018   0.004497  -0.000016  -0.000513
    14  Cu   0.000296  -0.001896   0.000251   0.014474  -0.001548   0.006279
    15  Cl  -0.000005   0.000114  -0.000010  -0.003690   0.000110  -0.000582
    16  C    0.000084   0.002679   0.000263  -0.014447   0.003649  -0.000950
    17  C   -0.001456   0.000088  -0.001632  -0.001153   0.000929  -0.002733
    18  C    0.000723  -0.001645   0.001152   0.004800  -0.001754   0.001773
    19  H    0.000010  -0.000057   0.000078   0.000178  -0.000154   0.000003
    20  H   -0.000057  -0.000479  -0.000002   0.001684  -0.000177   0.000133
    21  H    0.000078  -0.000002   0.000101   0.000225  -0.000108  -0.000057
    22  N    0.000178   0.001684   0.000225   0.120720  -0.000623  -0.004226
    23  H   -0.000154  -0.000177  -0.000108  -0.000623   0.001747   0.000012
    24  H    0.000003   0.000133  -0.000057  -0.004226   0.000012  -0.003604
    25  H    0.000051   0.000104   0.000021  -0.003399   0.000205   0.000843
    26  O    0.000081  -0.000130  -0.000028   0.000457  -0.000356   0.000132
    27  H    0.000009   0.000025   0.000019  -0.000106   0.000041   0.000017
    28  O    0.000248  -0.000488  -0.000142  -0.015397  -0.000752   0.000221
    29  O   -0.000010  -0.000022  -0.000004   0.000602  -0.000030  -0.000022
    30  O   -0.000018   0.000001   0.000000   0.000046   0.000050   0.000389
    31  H    0.000003  -0.000014  -0.000002   0.000188  -0.000013  -0.000004
    32  H   -0.000001  -0.000004  -0.000005   0.000114  -0.000021  -0.000050
    33  H    0.000000  -0.000002   0.000004   0.000030  -0.000003   0.000047
    34  H   -0.000012   0.000026   0.000003  -0.000164   0.000013  -0.000010
              25         26         27         28         29         30
     1  C    0.000766  -0.000100   0.000075  -0.002574   0.000076  -0.000072
     2  C   -0.000443   0.000029  -0.000081   0.002932   0.000088   0.000126
     3  C   -0.000046  -0.000005  -0.000004  -0.000432  -0.000039  -0.000011
     4  H   -0.000065   0.000000  -0.000001   0.000018  -0.000019   0.000004
     5  H   -0.000032   0.000001  -0.000001   0.000027  -0.000011   0.000004
     6  H    0.000036   0.000000   0.000001  -0.000027   0.000017  -0.000002
     7  N    0.002115   0.000038   0.000102   0.003735   0.000393  -0.000507
     8  H   -0.000169  -0.000002  -0.000007   0.000085  -0.000033   0.000010
     9  H    0.000252   0.000019   0.000011   0.000304   0.000188  -0.000030
    10  H    0.000113  -0.000013   0.000001  -0.000481  -0.000038   0.000003
    11  O   -0.000004  -0.000001  -0.000003  -0.000133  -0.000001   0.000000
    12  H   -0.000007   0.000001  -0.000001   0.000040  -0.000004   0.000001
    13  O    0.000076  -0.000197  -0.000056  -0.011887  -0.000028   0.000035
    14  Cu  -0.001745  -0.001722  -0.000012  -0.016726  -0.000658   0.000538
    15  Cl   0.000247   0.000048   0.000011  -0.000836   0.000025  -0.000097
    16  C   -0.002166   0.000680  -0.000973   0.006242   0.000187   0.000187
    17  C    0.002770  -0.004189   0.000309  -0.020961   0.000057   0.000132
    18  C   -0.000307   0.001351   0.000254   0.005435  -0.000117  -0.000150
    19  H    0.000051   0.000081   0.000009   0.000248  -0.000010  -0.000018
    20  H    0.000104  -0.000130   0.000025  -0.000488  -0.000022   0.000001
    21  H    0.000021  -0.000028   0.000019  -0.000142  -0.000004   0.000000
    22  N   -0.003399   0.000457  -0.000106  -0.015397   0.000602   0.000046
    23  H    0.000205  -0.000356   0.000041  -0.000752  -0.000030   0.000050
    24  H    0.000843   0.000132   0.000017   0.000221  -0.000022   0.000389
    25  H   -0.003481   0.000040  -0.000028   0.000734   0.000162   0.000041
    26  O    0.000040   0.002680   0.000333   0.001404  -0.000001  -0.000002
    27  H   -0.000028   0.000333  -0.000250   0.000268   0.000000   0.000003
    28  O    0.000734   0.001404   0.000268   0.082782  -0.000031  -0.000118
    29  O    0.000162  -0.000001   0.000000  -0.000031  -0.000705   0.000010
    30  O    0.000041  -0.000002   0.000003  -0.000118   0.000010  -0.000772
    31  H    0.000036  -0.000001   0.000000  -0.000019   0.000077   0.000004
    32  H    0.000023  -0.000007   0.000006  -0.000104  -0.000007   0.000079
    33  H   -0.000019  -0.000005  -0.000002  -0.000005   0.000000   0.000034
    34  H   -0.000021   0.000000  -0.000001  -0.000001   0.000044   0.000001
              31         32         33         34
     1  C   -0.000021  -0.000093   0.000000   0.000100
     2  C   -0.000084   0.000072  -0.000003  -0.000090
     3  C    0.000025   0.000000   0.000001  -0.000010
     4  H    0.000006   0.000005   0.000000  -0.000010
     5  H    0.000003   0.000003   0.000000  -0.000003
     6  H   -0.000002  -0.000002   0.000000   0.000007
     7  N    0.000040  -0.000035  -0.000011   0.000018
     8  H    0.000006   0.000004   0.000000  -0.000011
     9  H   -0.000033  -0.000023  -0.000002   0.000020
    10  H    0.000004  -0.000034   0.000006   0.000013
    11  O    0.000001   0.000001   0.000000   0.000000
    12  H   -0.000001   0.000000   0.000000  -0.000002
    13  O    0.000005  -0.000017   0.000012   0.000009
    14  Cu  -0.000075   0.000117  -0.000194   0.000046
    15  Cl   0.000002   0.000064   0.000028  -0.000005
    16  C    0.000071   0.000332   0.000038  -0.000099
    17  C   -0.000155  -0.000150   0.000085   0.000131
    18  C    0.000025  -0.000079  -0.000041   0.000017
    19  H    0.000003  -0.000001   0.000000  -0.000012
    20  H   -0.000014  -0.000004  -0.000002   0.000026
    21  H   -0.000002  -0.000005   0.000004   0.000003
    22  N    0.000188   0.000114   0.000030  -0.000164
    23  H   -0.000013  -0.000021  -0.000003   0.000013
    24  H   -0.000004  -0.000050   0.000047  -0.000010
    25  H    0.000036   0.000023  -0.000019  -0.000021
    26  O   -0.000001  -0.000007  -0.000005   0.000000
    27  H    0.000000   0.000006  -0.000002  -0.000001
    28  O   -0.000019  -0.000104  -0.000005  -0.000001
    29  O    0.000077  -0.000007   0.000000   0.000044
    30  O    0.000004   0.000079   0.000034   0.000001
    31  H   -0.000086  -0.000003   0.000001   0.000005
    32  H   -0.000003  -0.000058   0.000010   0.000002
    33  H    0.000001   0.000010  -0.000027   0.000000
    34  H    0.000005   0.000002   0.000000  -0.000028
 Mulliken charges and spin densities:
               1          2
     1  C    0.586089   0.002484
     2  C    0.009360  -0.007620
     3  C   -0.522662   0.002196
     4  H    0.193485   0.000379
     5  H    0.196800   0.000004
     6  H    0.136667   0.000724
     7  N   -0.567661   0.081938
     8  H    0.239710   0.000012
     9  H    0.441558  -0.004244
    10  H    0.410228  -0.003028
    11  O   -0.392115  -0.000492
    12  H    0.439226   0.000697
    13  O   -0.429973   0.029139
    14  Cu   0.213621   0.795176
    15  Cl  -0.686242  -0.002117
    16  C    0.735001   0.007226
    17  C   -0.151448  -0.016128
    18  C   -0.515696   0.001797
    19  H    0.182197   0.000117
    20  H    0.187633  -0.000138
    21  H    0.175621   0.000091
    22  N   -0.618314   0.082770
    23  H    0.218231   0.001124
    24  H    0.456037  -0.002843
    25  H    0.392022  -0.003293
    26  O   -0.432256   0.000535
    27  H    0.450808  -0.000039
    28  O   -0.396983   0.033361
    29  O   -0.795022   0.000147
    30  O   -0.770024  -0.000078
    31  H    0.415100  -0.000009
    32  H    0.376967   0.000141
    33  H    0.410805  -0.000020
    34  H    0.411227  -0.000012
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.586089   0.002484
     2  C    0.249070  -0.007608
     3  C    0.004290   0.003303
     7  N    0.284125   0.074667
    11  O    0.047111   0.000204
    13  O   -0.429973   0.029139
    14  Cu   0.213621   0.795176
    15  Cl  -0.686242  -0.002117
    16  C    0.735001   0.007226
    17  C    0.066783  -0.015004
    18  C    0.029755   0.001867
    22  N    0.229746   0.076634
    26  O    0.018552   0.000496
    28  O   -0.396983   0.033361
    29  O    0.031306   0.000127
    30  O    0.017748   0.000043
 APT charges:
               1
     1  C    1.591058
     2  C    0.273803
     3  C    0.019199
     4  H    0.026679
     5  H    0.013633
     6  H   -0.002313
     7  N   -0.760368
     8  H    0.029587
     9  H    0.371453
    10  H    0.255341
    11  O   -0.978293
    12  H    0.456412
    13  O   -1.200717
    14  Cu   1.894600
    15  Cl  -1.030662
    16  C    1.582387
    17  C    0.279403
    18  C    0.050239
    19  H    0.012245
    20  H    0.008732
    21  H    0.027946
    22  N   -0.845308
    23  H    0.005552
    24  H    0.397326
    25  H    0.340895
    26  O   -0.969033
    27  H    0.434807
    28  O   -1.187713
    29  O   -0.798575
    30  O   -0.884852
    31  H    0.364855
    32  H    0.507798
    33  H    0.350722
    34  H    0.363161
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.591058
     2  C    0.303390
     3  C    0.057198
     7  N   -0.133574
    11  O   -0.521881
    13  O   -1.200717
    14  Cu   1.894600
    15  Cl  -1.030662
    16  C    1.582387
    17  C    0.284954
    18  C    0.099162
    22  N   -0.107086
    26  O   -0.534226
    28  O   -1.187713
    29  O   -0.070559
    30  O   -0.026332
 Electronic spatial extent (au):  <R**2>=           5076.3733
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.1585    Y=             15.6768    Z=             -3.1276  Tot=             16.1308
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -44.0671   YY=            -94.0811   ZZ=           -103.6790
   XY=            -15.9095   XZ=             -4.1433   YZ=             13.0896
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             36.5420   YY=            -13.4721   ZZ=            -23.0699
   XY=            -15.9095   XZ=             -4.1433   YZ=             13.0896
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -93.9178  YYY=            156.5607  ZZZ=            -31.7233  XYY=             23.9874
  XXY=             14.1261  XXZ=            -28.0886  XZZ=             22.5678  YZZ=             26.6595
  YYZ=              8.9911  XYZ=              6.1454
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2436.3305 YYYY=          -1092.7766 ZZZZ=          -1385.5924 XXXY=           -180.8375
 XXXZ=            186.3934 YYYX=            -67.5108 YYYZ=            234.0881 ZZZX=            -77.0274
 ZZZY=            124.6138 XXYY=           -721.1766 XXZZ=           -623.1038 YYZZ=           -380.0910
 XXYZ=            -17.9634 YYXZ=            -14.7799 ZZXY=           -119.0220
 N-N= 1.938828231142D+03 E-N=-1.074464844962D+04  KE= 2.890801894022D+03
  Exact polarizability: 196.016   0.052 168.015  -2.188   2.005 163.295
 Approx polarizability: 165.182  -0.245 148.738   0.206   1.566 145.011
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00214      -2.40681      -0.85881      -0.80283
     2  C(13)             -0.00230      -2.58690      -0.92307      -0.86290
     3  C(13)              0.00141       1.58517       0.56563       0.52876
     4  H(1)               0.00017       0.74276       0.26503       0.24776
     5  H(1)              -0.00004      -0.17772      -0.06341      -0.05928
     6  H(1)               0.00047       2.11764       0.75562       0.70637
     7  N(14)              0.07370      23.81406       8.49745       7.94352
     8  H(1)              -0.00004      -0.15902      -0.05674      -0.05304
     9  H(1)              -0.00152      -6.77210      -2.41645      -2.25893
    10  H(1)              -0.00158      -7.06544      -2.52112      -2.35678
    11  O(17)              0.00355      -2.15111      -0.76757      -0.71753
    12  H(1)               0.00037       1.67122       0.59633       0.55746
    13  O(17)              0.04915     -29.79578     -10.63187      -9.93880
    14  Cu(63)            -0.00848     -10.05243      -3.58696      -3.35313
    15  Cl(35)            -0.00251      -1.10235      -0.39335      -0.36770
    16  C(13)             -0.00244      -2.74390      -0.97909      -0.91527
    17  C(13)             -0.00224      -2.52049      -0.89937      -0.84075
    18  C(13)             -0.00009      -0.09602      -0.03426      -0.03203
    19  H(1)               0.00004       0.19446       0.06939       0.06486
    20  H(1)              -0.00002      -0.11147      -0.03978      -0.03718
    21  H(1)               0.00009       0.41153       0.14685       0.13727
    22  N(14)              0.06933      22.40138       7.99337       7.47229
    23  H(1)               0.00076       3.41592       1.21889       1.13943
    24  H(1)              -0.00149      -6.65191      -2.37357      -2.21884
    25  H(1)              -0.00144      -6.43586      -2.29648      -2.14677
    26  O(17)             -0.00001       0.00655       0.00234       0.00218
    27  H(1)               0.00000      -0.01418      -0.00506      -0.00473
    28  O(17)              0.05471     -33.16219     -11.83309     -11.06171
    29  O(17)             -0.00067       0.40337       0.14393       0.13455
    30  O(17)             -0.00028       0.16991       0.06063       0.05668
    31  H(1)               0.00000      -0.02206      -0.00787      -0.00736
    32  H(1)               0.00000       0.01897       0.00677       0.00633
    33  H(1)               0.00000      -0.00501      -0.00179      -0.00167
    34  H(1)               0.00000      -0.01622      -0.00579      -0.00541
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009859     -0.006992     -0.002866
     2   Atom        0.009169     -0.004843     -0.004326
     3   Atom        0.006096     -0.002864     -0.003232
     4   Atom        0.002225     -0.001075     -0.001150
     5   Atom        0.003372     -0.001784     -0.001588
     6   Atom        0.002307     -0.001194     -0.001113
     7   Atom        0.064699     -0.027586     -0.037113
     8   Atom        0.002415      0.000030     -0.002445
     9   Atom       -0.003889      0.012630     -0.008741
    10   Atom        0.000470     -0.009053      0.008583
    11   Atom        0.007762     -0.005157     -0.002605
    12   Atom        0.002225     -0.001452     -0.000773
    13   Atom        0.028581     -0.062140      0.033559
    14   Atom        2.108409     -1.068144     -1.040265
    15   Atom       -0.003859      0.003304      0.000555
    16   Atom        0.009244     -0.005337     -0.003907
    17   Atom        0.007929     -0.004054     -0.003875
    18   Atom        0.000509      0.000465     -0.000974
    19   Atom        0.000140      0.001526     -0.001666
    20   Atom       -0.001415      0.001911     -0.000496
    21   Atom        0.000805     -0.000272     -0.000533
    22   Atom        0.067893     -0.010467     -0.057426
    23   Atom        0.005388     -0.002788     -0.002600
    24   Atom        0.003029     -0.008464      0.005435
    25   Atom       -0.003336      0.014231     -0.010895
    26   Atom        0.012272     -0.006517     -0.005754
    27   Atom        0.001429     -0.001635      0.000206
    28   Atom        0.020443     -0.061934      0.041492
    29   Atom       -0.001935      0.003634     -0.001699
    30   Atom        0.000368     -0.002296      0.001928
    31   Atom       -0.001452      0.001942     -0.000490
    32   Atom       -0.001102     -0.002160      0.003262
    33   Atom        0.000562     -0.001280      0.000718
    34   Atom       -0.001539      0.003177     -0.001638
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.004879      0.006045      0.007280
     2   Atom       -0.003983      0.004030      0.001829
     3   Atom       -0.000274     -0.001148      0.000396
     4   Atom       -0.001751     -0.001478      0.000863
     5   Atom        0.000350     -0.001595     -0.000141
     6   Atom       -0.000809      0.000193     -0.000072
     7   Atom       -0.093022     -0.086216      0.053440
     8   Atom       -0.005137      0.002293     -0.001812
     9   Atom       -0.005414     -0.004805      0.012005
    10   Atom       -0.003799     -0.016050     -0.001806
    11   Atom       -0.001604      0.004177      0.002277
    12   Atom       -0.000271      0.001596      0.000062
    13   Atom        0.044059      0.107622      0.033718
    14   Atom       -0.032287     -0.435902      3.157270
    15   Atom       -0.002536      0.002405     -0.009988
    16   Atom        0.005293     -0.007516      0.007197
    17   Atom        0.004331     -0.005442      0.001307
    18   Atom        0.003472     -0.002077     -0.001875
    19   Atom        0.002655     -0.000616     -0.000856
    20   Atom        0.003041     -0.002061     -0.003638
    21   Atom        0.001717     -0.001498     -0.001103
    22   Atom        0.104529      0.063227      0.044094
    23   Atom        0.001942     -0.000087      0.000358
    24   Atom        0.005051      0.015456     -0.000289
    25   Atom        0.005984      0.003404      0.009683
    26   Atom        0.004805     -0.007155      0.002216
    27   Atom       -0.001184     -0.002972      0.001363
    28   Atom       -0.055185     -0.112880      0.048208
    29   Atom       -0.000150     -0.000071      0.002361
    30   Atom       -0.000606      0.003446     -0.000461
    31   Atom        0.000003     -0.000019      0.002129
    32   Atom       -0.001642      0.003858     -0.002871
    33   Atom       -0.000669      0.002197     -0.000735
    34   Atom       -0.000175     -0.000053      0.000860
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0148    -1.988    -0.710    -0.663  0.2942  0.7429 -0.6013
     1 C(13)  Bbb     0.0023     0.312     0.111     0.104 -0.1626  0.6589  0.7344
              Bcc     0.0125     1.676     0.598     0.559  0.9418 -0.1183  0.3146
 
              Baa    -0.0083    -1.109    -0.396    -0.370  0.3087  0.7021 -0.6417
     2 C(13)  Bbb    -0.0027    -0.369    -0.132    -0.123 -0.0209  0.6795  0.7334
              Bcc     0.0110     1.478     0.527     0.493  0.9509 -0.2130  0.2245
 
              Baa    -0.0036    -0.478    -0.170    -0.159  0.0915 -0.4650  0.8806
     3 C(13)  Bbb    -0.0027    -0.361    -0.129    -0.120  0.0875  0.8846  0.4580
              Bcc     0.0062     0.838     0.299     0.280  0.9920 -0.0351 -0.1216
 
              Baa    -0.0020    -1.063    -0.379    -0.355  0.1151  0.7878 -0.6050
     4 H(1)   Bbb    -0.0016    -0.853    -0.304    -0.284  0.4990  0.4808  0.7210
              Bcc     0.0036     1.916     0.684     0.639  0.8589 -0.3849 -0.3378
 
              Baa    -0.0021    -1.100    -0.392    -0.367  0.2703  0.1421  0.9522
     5 H(1)   Bbb    -0.0018    -0.962    -0.343    -0.321 -0.1032  0.9876 -0.1181
              Bcc     0.0039     2.062     0.736     0.688  0.9572  0.0663 -0.2817
 
              Baa    -0.0014    -0.734    -0.262    -0.245  0.2076  0.9717  0.1129
     6 H(1)   Bbb    -0.0011    -0.598    -0.213    -0.200 -0.0792 -0.0983  0.9920
              Bcc     0.0025     1.332     0.475     0.444  0.9750 -0.2149  0.0565
 
              Baa    -0.0864    -3.332    -1.189    -1.111  0.3833 -0.2108  0.8992
     7 N(14)  Bbb    -0.0853    -3.289    -1.174    -1.097  0.5184  0.8549 -0.0206
              Bcc     0.1717     6.621     2.363     2.209  0.7644 -0.4741 -0.4370
 
              Baa    -0.0041    -2.161    -0.771    -0.721  0.6240  0.7814 -0.0089
     8 H(1)   Bbb    -0.0033    -1.769    -0.631    -0.590 -0.2178  0.1848  0.9583
              Bcc     0.0074     3.930     1.402     1.311  0.7505 -0.5960  0.2855
 
              Baa    -0.0146    -7.808    -2.786    -2.604  0.2271 -0.3543  0.9071
     9 H(1)   Bbb    -0.0054    -2.875    -1.026    -0.959  0.9331  0.3460 -0.0985
              Bcc     0.0200    10.683     3.812     3.564 -0.2789  0.8688  0.4092
 
              Baa    -0.0149    -7.959    -2.840    -2.655  0.6542  0.5752  0.4910
    10 H(1)   Bbb    -0.0062    -3.304    -1.179    -1.102 -0.4372  0.8174 -0.3750
              Bcc     0.0211    11.263     4.019     3.757 -0.6171  0.0306  0.7863
 
              Baa    -0.0074     0.534     0.190     0.178  0.2430  0.7752 -0.5831
    11 O(17)  Bbb    -0.0019     0.138     0.049     0.046 -0.2179  0.6294  0.7459
              Bcc     0.0093    -0.671    -0.240    -0.224  0.9452 -0.0542  0.3219
 
              Baa    -0.0016    -0.869    -0.310    -0.290  0.3127  0.7064 -0.6350
    12 H(1)   Bbb    -0.0013    -0.694    -0.247    -0.231 -0.2465  0.7060  0.6640
              Bcc     0.0029     1.562     0.557     0.521  0.9173 -0.0511  0.3949
 
              Baa    -0.0841     6.084     2.171     2.030 -0.6293  0.6770  0.3817
    13 O(17)  Bbb    -0.0687     4.970     1.773     1.658  0.3704  0.6930 -0.6185
              Bcc     0.1528   -11.054    -3.944    -3.687  0.6832  0.2478  0.6869
 
              Baa    -4.2243  -598.089  -213.413  -199.501  0.0450 -0.7063  0.7065
    14 Cu(63) Bbb     1.7807   252.113    89.960    84.096  0.6966  0.5291  0.4845
              Bcc     2.4436   345.975   123.453   115.405  0.7160 -0.4703 -0.5158
 
              Baa    -0.0082    -0.427    -0.152    -0.142 -0.0396  0.6514  0.7577
    15 Cl(35) Bbb    -0.0046    -0.240    -0.086    -0.080  0.9778  0.1815 -0.1049
              Bcc     0.0127     0.667     0.238     0.223 -0.2058  0.7367 -0.6442
 
              Baa    -0.0152    -2.037    -0.727    -0.679 -0.3473  0.6680 -0.6581
    16 C(13)  Bbb     0.0023     0.307     0.110     0.102  0.1568  0.7333  0.6616
              Bcc     0.0129     1.730     0.617     0.577  0.9245  0.1266 -0.3594
 
              Baa    -0.0082    -1.105    -0.394    -0.369  0.3944 -0.6202  0.6781
    17 C(13)  Bbb    -0.0027    -0.361    -0.129    -0.120  0.0351  0.7475  0.6633
              Bcc     0.0109     1.466     0.523     0.489  0.9183  0.2378 -0.3166
 
              Baa    -0.0030    -0.403    -0.144    -0.134  0.7377 -0.6592  0.1461
    18 C(13)  Bbb    -0.0022    -0.297    -0.106    -0.099  0.1780  0.3986  0.8997
              Bcc     0.0052     0.701     0.250     0.234  0.6513  0.6377 -0.4114
 
              Baa    -0.0019    -1.030    -0.368    -0.344  0.6284 -0.6040 -0.4903
    19 H(1)   Bbb    -0.0018    -0.987    -0.352    -0.329  0.4960 -0.1744  0.8506
              Bcc     0.0038     2.017     0.720     0.673  0.5992  0.7777 -0.1900
 
              Baa    -0.0032    -1.732    -0.618    -0.578  0.7016 -0.6378 -0.3178
    20 H(1)   Bbb    -0.0030    -1.624    -0.579    -0.542  0.5680  0.2313  0.7899
              Bcc     0.0063     3.356     1.197     1.119  0.4303  0.7346 -0.5245
 
              Baa    -0.0015    -0.818    -0.292    -0.273 -0.5664  0.8221  0.0582
    21 H(1)   Bbb    -0.0015    -0.802    -0.286    -0.267  0.4106  0.2203  0.8848
              Bcc     0.0030     1.620     0.578     0.540  0.7145  0.5251 -0.4623
 
              Baa    -0.0840    -3.238    -1.155    -1.080 -0.1496 -0.3435  0.9272
    22 N(14)  Bbb    -0.0829    -3.196    -1.141    -1.066 -0.6114  0.7691  0.1863
              Bcc     0.1668     6.435     2.296     2.146  0.7771  0.5390  0.3251
 
              Baa    -0.0034    -1.812    -0.647    -0.604 -0.1999  0.8853 -0.4199
    23 H(1)   Bbb    -0.0024    -1.296    -0.463    -0.432 -0.0917  0.4098  0.9076
              Bcc     0.0058     3.109     1.109     1.037  0.9755  0.2199 -0.0007
 
              Baa    -0.0141    -7.533    -2.688    -2.513  0.6300 -0.5885 -0.5067
    24 H(1)   Bbb    -0.0060    -3.193    -1.139    -1.065  0.3658  0.8004 -0.4749
              Bcc     0.0201    10.726     3.827     3.578  0.6850  0.1139  0.7196
 
              Baa    -0.0144    -7.666    -2.735    -2.557 -0.1334 -0.2927  0.9469
    25 H(1)   Bbb    -0.0052    -2.756    -0.984    -0.919  0.9495 -0.3116  0.0374
              Bcc     0.0195    10.422     3.719     3.476  0.2841  0.9040  0.3195
 
              Baa    -0.0114     0.824     0.294     0.275  0.3382 -0.6459  0.6844
    26 O(17)  Bbb    -0.0041     0.294     0.105     0.098  0.0728  0.7431  0.6653
              Bcc     0.0154    -1.118    -0.399    -0.373  0.9382  0.1752 -0.2984
 
              Baa    -0.0025    -1.327    -0.473    -0.443  0.3269 -0.6473  0.6886
    27 H(1)   Bbb    -0.0019    -1.009    -0.360    -0.337  0.5945  0.7072  0.3826
              Bcc     0.0044     2.336     0.834     0.779  0.7347 -0.2843 -0.6160
 
              Baa    -0.0918     6.641     2.370     2.215  0.6296  0.7286  0.2698
    28 O(17)  Bbb    -0.0757     5.477     1.954     1.827  0.4266 -0.6144  0.6637
              Bcc     0.1675   -12.118    -4.324    -4.042 -0.6493  0.3028  0.6977
 
              Baa    -0.0026     0.188     0.067     0.063  0.0209 -0.3539  0.9350
    29 O(17)  Bbb    -0.0019     0.140     0.050     0.047  0.9995  0.0313 -0.0104
              Bcc     0.0045    -0.328    -0.117    -0.109 -0.0256  0.9348  0.3544
 
              Baa    -0.0026     0.186     0.066     0.062  0.6052  0.6922 -0.3932
    30 O(17)  Bbb    -0.0022     0.159     0.057     0.053 -0.4957  0.7142  0.4942
              Bcc     0.0048    -0.344    -0.123    -0.115  0.6229 -0.1042  0.7753
 
              Baa    -0.0017    -0.921    -0.329    -0.307  0.0660 -0.5009  0.8630
    31 H(1)   Bbb    -0.0015    -0.774    -0.276    -0.258  0.9978  0.0344 -0.0563
              Bcc     0.0032     1.695     0.605     0.566 -0.0015  0.8648  0.5020
 
              Baa    -0.0034    -1.815    -0.648    -0.606 -0.2512  0.8276  0.5019
    32 H(1)   Bbb    -0.0033    -1.781    -0.636    -0.594  0.8454  0.4401 -0.3027
              Bcc     0.0067     3.596     1.283     1.200  0.4715 -0.3483  0.8102
 
              Baa    -0.0016    -0.838    -0.299    -0.280 -0.5931  0.4012  0.6980
    33 H(1)   Bbb    -0.0015    -0.797    -0.285    -0.266  0.4374  0.8885 -0.1391
              Bcc     0.0031     1.636     0.584     0.546  0.6760 -0.2228  0.7024
 
              Baa    -0.0018    -0.955    -0.341    -0.318  0.0897 -0.1668  0.9819
    34 H(1)   Bbb    -0.0015    -0.824    -0.294    -0.275  0.9953  0.0518 -0.0822
              Bcc     0.0033     1.778     0.635     0.593 -0.0371  0.9846  0.1707
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Jun  8 09:10:41 2021, MaxMem=  4294967296 cpu:        34.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-8.49208657D-01 6.16771748D+00-1.23047966D+00
 Polarizability= 1.96015850D+02 5.15257488D-02 1.68015002D+02
                -2.18846833D+00 2.00505929D+00 1.63295359D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0044   -0.0038   -0.0033    8.7722   10.1115   16.2805
 Low frequencies ---   24.4281   32.7218   44.0260
 Diagonal vibrational polarizability:
      369.8432074     254.9033421     631.2081191
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     22.9058                32.0973                43.2267
 Red. masses --      4.2402                 4.7028                 5.4924
 Frc consts  --      0.0013                 0.0029                 0.0060
 IR Inten    --      1.5159                 9.8271                 5.0372
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02   0.05     0.01   0.00  -0.01    -0.04  -0.01   0.00
     2   6    -0.01  -0.03   0.10    -0.01   0.01  -0.02    -0.06  -0.05   0.05
     3   6     0.02  -0.09   0.15    -0.03   0.02  -0.05    -0.01  -0.19   0.13
     4   1     0.03  -0.12   0.18    -0.04   0.03  -0.05    -0.03  -0.22   0.15
     5   1     0.06  -0.11   0.11    -0.04   0.02  -0.04     0.11  -0.22   0.10
     6   1    -0.01  -0.09   0.19    -0.01   0.01  -0.06    -0.06  -0.24   0.18
     7   7     0.02  -0.03   0.06    -0.03   0.02   0.00    -0.01   0.01  -0.02
     8   1    -0.06   0.00   0.14     0.00   0.01  -0.03    -0.17  -0.03   0.08
     9   1     0.02  -0.03   0.05    -0.03   0.02  -0.01    -0.04   0.02  -0.02
    10   1     0.06  -0.04   0.06    -0.05   0.03   0.01     0.07  -0.01  -0.01
    11   8    -0.05   0.02   0.08     0.02   0.00  -0.03    -0.06  -0.06   0.05
    12   1    -0.06  -0.01   0.14     0.02   0.01  -0.05    -0.09  -0.12   0.11
    13   8    -0.01   0.06  -0.02     0.01   0.00   0.02     0.00   0.08  -0.08
    14  29     0.01   0.02  -0.02    -0.01   0.00   0.04     0.00   0.07  -0.08
    15  17     0.01  -0.06  -0.10    -0.04   0.00   0.03    -0.07   0.09  -0.02
    16   6     0.02   0.00   0.02     0.00   0.02   0.06     0.07  -0.06   0.08
    17   6     0.04  -0.02   0.05    -0.02   0.03   0.05     0.03   0.00   0.01
    18   6     0.11  -0.01   0.07    -0.04   0.03   0.05     0.05  -0.06  -0.08
    19   1     0.13  -0.03   0.09    -0.06   0.03   0.05     0.03  -0.01  -0.13
    20   1     0.13   0.04   0.05    -0.04   0.01   0.05     0.06  -0.09  -0.12
    21   1     0.14  -0.02   0.10    -0.04   0.04   0.06     0.07  -0.10  -0.06
    22   7     0.00   0.00   0.01    -0.02   0.01   0.05    -0.01   0.06  -0.04
    23   1     0.02  -0.07   0.08    -0.02   0.04   0.05     0.01   0.04   0.05
    24   1    -0.03   0.02   0.04    -0.01  -0.01   0.04    -0.04   0.05  -0.02
    25   1     0.00   0.01  -0.02    -0.02   0.00   0.07     0.01   0.07  -0.05
    26   8     0.04  -0.02   0.05     0.00   0.03   0.06     0.13  -0.17   0.20
    27   1     0.03   0.00   0.02     0.02   0.03   0.06     0.15  -0.20   0.24
    28   8     0.00   0.04  -0.02     0.01   0.01   0.06     0.04  -0.01   0.02
    29   8    -0.03   0.08  -0.27    -0.06   0.07  -0.20    -0.03  -0.01   0.14
    30   8    -0.14   0.01   0.06     0.26  -0.24  -0.18     0.07  -0.03  -0.12
    31   1    -0.02   0.31  -0.36    -0.10   0.25  -0.26    -0.02  -0.15   0.19
    32   1    -0.11   0.00   0.01     0.20  -0.19  -0.16     0.04  -0.01  -0.11
    33   1    -0.14   0.03   0.14     0.27  -0.26  -0.43     0.08  -0.04  -0.24
    34   1    -0.11  -0.07  -0.47    -0.07  -0.04  -0.35    -0.02   0.08   0.26
                      4                      5                      6
                      A                      A                      A
 Frequencies --     51.2250                58.4470                66.9997
 Red. masses --      4.7532                 6.6000                 5.5480
 Frc consts  --      0.0073                 0.0133                 0.0147
 IR Inten    --      4.2163                 7.5440                 5.8616
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.09  -0.02    -0.07   0.00   0.00    -0.03  -0.10   0.08
     2   6     0.05   0.04   0.04    -0.04   0.04  -0.04     0.02   0.04  -0.06
     3   6     0.02   0.06   0.01    -0.07   0.17  -0.08     0.02   0.22  -0.05
     4   1     0.05   0.01   0.06    -0.04   0.19  -0.10     0.06   0.32  -0.15
     5   1    -0.04   0.03  -0.06    -0.17   0.19  -0.06    -0.04   0.29   0.08
     6   1     0.05   0.15  -0.01    -0.04   0.22  -0.12     0.02   0.18  -0.06
     7   7     0.02  -0.07   0.07    -0.07  -0.01   0.00     0.02   0.09  -0.06
     8   1     0.10   0.07   0.10     0.05   0.02  -0.06     0.08  -0.04  -0.18
     9   1     0.03  -0.09   0.14    -0.06  -0.02   0.04     0.03   0.11  -0.12
    10   1    -0.02  -0.12   0.03    -0.10  -0.03  -0.02     0.02   0.16  -0.02
    11   8     0.03   0.18  -0.05    -0.07   0.01   0.00    -0.07  -0.22   0.17
    12   1     0.04   0.19  -0.02    -0.05   0.05  -0.03    -0.06  -0.19   0.12
    13   8     0.01   0.06  -0.03    -0.09  -0.04   0.04    -0.02  -0.09   0.09
    14  29     0.02  -0.03   0.05    -0.06   0.01  -0.03     0.01   0.02  -0.01
    15  17     0.05  -0.09  -0.06     0.25  -0.03  -0.06    -0.01  -0.07  -0.13
    16   6     0.02  -0.04   0.06    -0.03  -0.04   0.04     0.05   0.03   0.04
    17   6    -0.05   0.07  -0.07     0.01  -0.08   0.08    -0.02   0.07   0.01
    18   6    -0.21  -0.02  -0.20     0.17  -0.06   0.10    -0.14   0.04  -0.04
    19   1    -0.26   0.07  -0.30     0.21  -0.09   0.13    -0.20   0.08  -0.07
    20   1    -0.24  -0.16  -0.18     0.21   0.03   0.05    -0.16  -0.05  -0.03
    21   1    -0.23  -0.03  -0.23     0.22  -0.11   0.15    -0.15   0.07  -0.05
    22   7    -0.02   0.06  -0.03    -0.06   0.00   0.00    -0.01   0.01   0.02
    23   1    -0.02   0.21  -0.10    -0.04  -0.17   0.15    -0.01   0.16  -0.01
    24   1     0.02   0.09  -0.03    -0.11   0.04   0.04     0.00  -0.02   0.00
    25   1    -0.04   0.06  -0.05    -0.05   0.02  -0.06    -0.01   0.00   0.06
    26   8     0.05  -0.08   0.12     0.02  -0.13   0.13     0.10   0.01   0.12
    27   1     0.09  -0.14   0.19     0.00  -0.10   0.10     0.14   0.00   0.13
    28   8     0.04  -0.07   0.10    -0.08   0.05  -0.07     0.05   0.03  -0.01
    29   8    -0.12   0.01   0.00    -0.11  -0.02   0.05     0.12   0.06   0.03
    30   8    -0.03   0.06  -0.05     0.15   0.09   0.00    -0.10  -0.09  -0.02
    31   1    -0.08   0.07  -0.02    -0.09  -0.06   0.06     0.08  -0.01   0.05
    32   1     0.00   0.03  -0.06     0.21   0.04  -0.01    -0.09  -0.08  -0.07
    33   1    -0.02   0.09   0.01     0.21   0.19  -0.11    -0.10  -0.10   0.02
    34   1    -0.23  -0.04  -0.04    -0.17   0.00   0.09     0.24   0.10   0.07
                      7                      8                      9
                      A                      A                      A
 Frequencies --     82.6172                94.2874               109.7484
 Red. masses --      4.4450                 6.4857                 5.2700
 Frc consts  --      0.0179                 0.0340                 0.0374
 IR Inten    --      3.8400                 4.5064                 9.0434
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.03   0.04     0.06  -0.03  -0.01     0.04   0.00   0.00
     2   6     0.07   0.01   0.01    -0.05  -0.02  -0.03     0.01   0.01  -0.01
     3   6     0.04   0.16  -0.02    -0.06  -0.14  -0.06    -0.01   0.02  -0.03
     4   1     0.11   0.18  -0.04    -0.18  -0.12  -0.09    -0.03   0.03  -0.05
     5   1    -0.08   0.19   0.00     0.04  -0.14  -0.03    -0.01   0.03  -0.02
     6   1     0.08   0.25  -0.04    -0.06  -0.27  -0.10     0.00   0.00  -0.06
     7   7     0.05  -0.07   0.04    -0.06   0.10   0.01    -0.01   0.03   0.01
     8   1     0.18  -0.02  -0.02    -0.12  -0.03  -0.04     0.01   0.00  -0.02
     9   1     0.03  -0.08   0.12    -0.09   0.13  -0.08    -0.03   0.04   0.02
    10   1     0.02  -0.14  -0.01    -0.08   0.19   0.05    -0.01   0.01   0.00
    11   8    -0.02  -0.06   0.10     0.12  -0.08  -0.07     0.04  -0.08   0.03
    12   1    -0.01  -0.05   0.12     0.09  -0.10  -0.14     0.01  -0.12   0.03
    13   8     0.01  -0.03   0.01     0.08   0.00   0.07     0.07   0.07  -0.01
    14  29     0.04  -0.01   0.00     0.00   0.08   0.13     0.02   0.09   0.00
    15  17    -0.11  -0.01   0.01     0.01  -0.10  -0.12     0.06   0.07  -0.02
    16   6     0.03   0.01  -0.02    -0.07  -0.03   0.01    -0.02  -0.04  -0.04
    17   6     0.06   0.00  -0.01     0.03  -0.02  -0.03     0.04  -0.04  -0.06
    18   6     0.19   0.01   0.00     0.16  -0.04  -0.07    -0.11  -0.05  -0.08
    19   1     0.22  -0.01   0.02     0.26  -0.04  -0.09    -0.07  -0.03  -0.12
    20   1     0.22   0.08  -0.04     0.17   0.05  -0.06    -0.16  -0.10   0.02
    21   1     0.22  -0.04   0.04     0.15  -0.15  -0.08    -0.19  -0.04  -0.16
    22   7     0.02   0.06  -0.05     0.03   0.11  -0.02     0.13  -0.06   0.05
    23   1     0.03  -0.08   0.03     0.02  -0.10  -0.03     0.09   0.01  -0.15
    24   1    -0.01   0.10  -0.02     0.03   0.16   0.01     0.16  -0.14  -0.01
    25   1     0.01   0.07  -0.12     0.07   0.14  -0.09     0.18  -0.06   0.14
    26   8    -0.01   0.03  -0.08    -0.15  -0.08  -0.08    -0.05  -0.11  -0.05
    27   1    -0.02   0.03  -0.07    -0.22  -0.09  -0.03    -0.11  -0.08  -0.06
    28   8     0.04  -0.02   0.03    -0.09  -0.01   0.11    -0.07   0.04  -0.04
    29   8    -0.28  -0.01   0.06     0.05   0.10   0.05    -0.21  -0.05   0.00
    30   8    -0.05   0.02  -0.12    -0.06   0.02  -0.13    -0.01  -0.22   0.22
    31   1    -0.26  -0.01   0.06     0.06  -0.04   0.10    -0.35   0.04  -0.02
    32   1    -0.06   0.02  -0.10    -0.03   0.00  -0.16    -0.06  -0.13   0.12
    33   1    -0.05   0.01  -0.13    -0.06   0.04  -0.09    -0.08  -0.33   0.31
    34   1    -0.46  -0.02   0.08     0.09   0.20   0.17    -0.22  -0.11  -0.09
                     10                     11                     12
                      A                      A                      A
 Frequencies --    123.1837               134.9261               154.3461
 Red. masses --      3.6505                 9.2661                 6.7318
 Frc consts  --      0.0326                 0.0994                 0.0945
 IR Inten    --      1.6028                 6.8439                46.0323
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.00     0.05  -0.05   0.09    -0.05  -0.01  -0.01
     2   6     0.02   0.05  -0.04     0.03  -0.03   0.06    -0.03  -0.02   0.01
     3   6     0.10  -0.07   0.10     0.00  -0.04   0.00    -0.03   0.01   0.00
     4   1     0.08  -0.03   0.06    -0.04  -0.04   0.00     0.00  -0.02   0.03
     5   1     0.28  -0.06   0.16    -0.02  -0.04  -0.01    -0.08   0.00  -0.04
     6   1     0.01  -0.22   0.18     0.03  -0.05  -0.05    -0.02   0.07   0.00
     7   7     0.09   0.17  -0.12     0.00  -0.04   0.10    -0.03  -0.06   0.01
     8   1    -0.13   0.04  -0.06     0.05  -0.03   0.06     0.00  -0.01   0.02
     9   1     0.13   0.21  -0.30    -0.04  -0.05   0.16    -0.04  -0.07   0.06
    10   1     0.12   0.34  -0.02     0.01  -0.12   0.05    -0.02  -0.11  -0.02
    11   8     0.00   0.07  -0.04     0.17   0.14  -0.12    -0.05   0.04  -0.02
    12   1     0.04   0.14  -0.09     0.23   0.26  -0.26    -0.03   0.05  -0.01
    13   8    -0.05  -0.09   0.07    -0.04  -0.26   0.30    -0.06  -0.03   0.00
    14  29    -0.01  -0.05  -0.02     0.01   0.03  -0.01    -0.02   0.03  -0.05
    15  17     0.02  -0.01   0.00    -0.03   0.01   0.09     0.19   0.04   0.12
    16   6     0.01  -0.02  -0.01     0.00   0.06  -0.08     0.02   0.00   0.05
    17   6    -0.01  -0.03   0.01     0.01   0.03  -0.05     0.00   0.05  -0.01
    18   6    -0.01  -0.02   0.03    -0.01   0.04  -0.04     0.09   0.01  -0.07
    19   1    -0.03  -0.02   0.04    -0.01   0.03  -0.03     0.08   0.04  -0.09
    20   1    -0.01  -0.02   0.01    -0.02   0.04  -0.02     0.14   0.02  -0.14
    21   1     0.00   0.00   0.04    -0.02   0.05  -0.05     0.15  -0.05  -0.01
    22   7    -0.02  -0.04   0.00     0.01   0.00  -0.05    -0.05   0.10  -0.06
    23   1    -0.01  -0.03   0.02     0.01   0.03  -0.05    -0.03   0.04   0.04
    24   1    -0.02  -0.04   0.00     0.01  -0.01  -0.05    -0.11   0.11  -0.04
    25   1    -0.01  -0.04   0.00    -0.01  -0.01  -0.03    -0.05   0.11  -0.10
    26   8     0.01   0.02  -0.02     0.11  -0.12   0.13    -0.03   0.08  -0.05
    27   1     0.03   0.02  -0.03     0.09  -0.08   0.08     0.00   0.03   0.01
    28   8     0.02  -0.05  -0.01    -0.11   0.24  -0.30     0.09  -0.11   0.18
    29   8    -0.14   0.21   0.06    -0.01  -0.04  -0.01     0.06   0.04   0.01
    30   8     0.00  -0.04   0.03    -0.16  -0.06  -0.14    -0.26  -0.27  -0.06
    31   1    -0.33   0.02   0.14     0.08   0.05  -0.05     0.19   0.02   0.01
    32   1     0.00  -0.04   0.02    -0.20  -0.02  -0.15    -0.33  -0.13  -0.26
    33   1     0.00  -0.03   0.02    -0.20  -0.11  -0.07    -0.31  -0.39  -0.14
    34   1     0.00   0.33   0.19    -0.10  -0.10  -0.08    -0.03   0.05   0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --    163.9601               169.5728               187.3198
 Red. masses --      5.9373                 5.9780                 7.7957
 Frc consts  --      0.0940                 0.1013                 0.1612
 IR Inten    --     12.1356                 5.2053                69.6185
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.00   0.03     0.05   0.06  -0.01     0.03  -0.03   0.07
     2   6    -0.05   0.04  -0.02     0.02   0.06  -0.03     0.01  -0.02   0.05
     3   6     0.01  -0.01   0.07     0.06   0.01   0.03    -0.03   0.01  -0.01
     4   1    -0.01   0.04   0.02     0.03   0.06  -0.02    -0.04   0.00   0.00
     5   1     0.13   0.01   0.15     0.17   0.03   0.10    -0.09   0.01  -0.02
     6   1    -0.05  -0.14   0.12     0.02  -0.11   0.06     0.01   0.05  -0.05
     7   7     0.00   0.12  -0.08     0.05   0.13  -0.06    -0.01  -0.05   0.07
     8   1    -0.13   0.03  -0.05    -0.04   0.05  -0.05     0.05  -0.02   0.05
     9   1     0.03   0.14  -0.20     0.09   0.14  -0.17    -0.09  -0.07   0.23
    10   1     0.02   0.21  -0.02     0.05   0.23   0.00     0.04  -0.23  -0.02
    11   8    -0.03   0.08  -0.05     0.03  -0.06   0.05     0.11   0.04  -0.04
    12   1     0.01   0.17  -0.12     0.00  -0.12   0.06     0.11   0.07  -0.12
    13   8    -0.12  -0.12   0.14     0.10   0.14  -0.06     0.00  -0.11   0.17
    14  29     0.00   0.04   0.04     0.00   0.04  -0.02    -0.01   0.16  -0.16
    15  17    -0.01   0.05  -0.08     0.07  -0.08   0.12    -0.05  -0.13   0.01
    16   6     0.06   0.00   0.03    -0.03  -0.03   0.01     0.02  -0.07   0.05
    17   6     0.04   0.03   0.00    -0.02  -0.06   0.05    -0.01  -0.06   0.05
    18   6     0.04   0.01  -0.02    -0.12  -0.02   0.12    -0.08  -0.07   0.05
    19   1     0.03   0.03  -0.04    -0.13  -0.05   0.17    -0.15  -0.05   0.05
    20   1     0.05   0.00  -0.04    -0.15  -0.03   0.18    -0.08  -0.13   0.03
    21   1     0.05   0.00  -0.01    -0.15   0.07   0.08    -0.07  -0.01   0.06
    22   7     0.04   0.02  -0.01     0.01  -0.12   0.08    -0.01  -0.08   0.04
    23   1     0.04   0.05   0.01     0.00  -0.05   0.01     0.00  -0.02   0.04
    24   1     0.04   0.01  -0.01     0.02  -0.20   0.04    -0.04  -0.18   0.01
    25   1     0.03   0.02   0.00     0.04  -0.13   0.16     0.06  -0.08   0.13
    26   8     0.03   0.07  -0.03    -0.02  -0.02   0.01    -0.05   0.05  -0.09
    27   1     0.05   0.04   0.00    -0.03   0.01  -0.02    -0.04   0.05  -0.09
    28   8     0.10  -0.07   0.12    -0.04  -0.01  -0.03     0.07  -0.17   0.15
    29   8    -0.05  -0.38  -0.12    -0.06  -0.15  -0.05     0.01   0.07   0.06
    30   8     0.02   0.02   0.01    -0.15   0.10  -0.28     0.10   0.10   0.05
    31   1    -0.18  -0.54  -0.05    -0.30  -0.18  -0.02     0.06   0.45  -0.08
    32   1     0.03   0.02   0.00    -0.11   0.00  -0.17     0.13   0.03   0.14
    33   1     0.02   0.01   0.04    -0.14   0.16  -0.09     0.16   0.18  -0.08
    34   1     0.08  -0.27  -0.01     0.16  -0.13  -0.05    -0.11  -0.17  -0.24
                     16                     17                     18
                      A                      A                      A
 Frequencies --    192.8857               201.4689               214.6837
 Red. masses --      7.3602                 5.4875                 1.6469
 Frc consts  --      0.1613                 0.1312                 0.0447
 IR Inten    --     53.6475                 5.1866                82.1582
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01   0.05     0.07  -0.07  -0.04     0.05   0.02   0.03
     2   6    -0.02  -0.02   0.05     0.16  -0.05  -0.03     0.01   0.02   0.03
     3   6    -0.07  -0.01  -0.04     0.21   0.01   0.06     0.00   0.01   0.01
     4   1    -0.11  -0.03  -0.01     0.33   0.01   0.06    -0.04   0.05  -0.04
     5   1    -0.14  -0.02  -0.07     0.21   0.02   0.06     0.03   0.03   0.05
     6   1    -0.02   0.04  -0.09     0.16   0.06   0.13     0.01  -0.06  -0.02
     7   7    -0.05  -0.04   0.09     0.15  -0.08  -0.04     0.00   0.03   0.04
     8   1     0.02  -0.01   0.06     0.18  -0.06  -0.04     0.01   0.01   0.02
     9   1    -0.08  -0.05   0.17     0.15  -0.09  -0.01     0.01   0.04   0.02
    10   1    -0.05  -0.12   0.04     0.14  -0.11  -0.05     0.00   0.05   0.04
    11   8     0.05   0.00   0.01     0.02   0.01  -0.01     0.07  -0.02   0.02
    12   1     0.04   0.00  -0.02     0.06   0.06   0.03     0.05  -0.05   0.00
    13   8     0.02  -0.02   0.08     0.02  -0.14  -0.07     0.06   0.05   0.03
    14  29     0.01  -0.04   0.04     0.02   0.01  -0.03    -0.02  -0.01   0.00
    15  17     0.04   0.27  -0.16     0.01   0.09  -0.07     0.00   0.01  -0.02
    16   6     0.04  -0.08   0.00    -0.15   0.01   0.08     0.00  -0.02  -0.01
    17   6     0.00  -0.11   0.05    -0.08   0.03   0.06    -0.04  -0.02   0.00
    18   6    -0.10  -0.08   0.11    -0.05   0.04   0.08     0.00  -0.03  -0.01
    19   1    -0.16  -0.10   0.15     0.08   0.01   0.08    -0.08  -0.02  -0.01
    20   1    -0.12  -0.13   0.14    -0.09   0.13   0.17     0.04  -0.07  -0.10
    21   1    -0.12   0.02   0.09    -0.13   0.00   0.00     0.06  -0.03   0.06
    22   7     0.01  -0.16   0.06    -0.06   0.09   0.07    -0.07   0.00  -0.03
    23   1     0.01  -0.08   0.03    -0.07  -0.02   0.03    -0.06  -0.02   0.04
    24   1     0.02  -0.23   0.03    -0.08   0.10   0.08    -0.10   0.05   0.01
    25   1     0.06  -0.16   0.13    -0.07   0.09   0.03    -0.10   0.00  -0.09
    26   8     0.04   0.03  -0.06    -0.20  -0.08   0.06     0.02   0.04   0.00
    27   1     0.06   0.06  -0.10    -0.28  -0.09   0.11     0.06   0.05  -0.03
    28   8     0.07  -0.13   0.00    -0.16   0.03   0.12     0.01  -0.03  -0.04
    29   8    -0.01   0.08   0.07     0.04  -0.05  -0.01    -0.01  -0.03  -0.03
    30   8    -0.10   0.06  -0.20    -0.02   0.00   0.01    -0.02  -0.01   0.08
    31   1    -0.01   0.43  -0.06     0.02  -0.02  -0.02     0.15  -0.18   0.02
    32   1    -0.05  -0.02  -0.13    -0.05   0.06  -0.05    -0.14   0.12   0.04
    33   1    -0.11   0.10   0.11     0.02   0.01  -0.35     0.07  -0.01  -0.86
    34   1    -0.04  -0.14  -0.23    -0.07  -0.09  -0.03    -0.06   0.07   0.12
                     19                     20                     21
                      A                      A                      A
 Frequencies --    228.3072               242.8407               253.1806
 Red. masses --      1.6006                 1.3863                 1.3652
 Frc consts  --      0.0492                 0.0482                 0.0516
 IR Inten    --    113.9463                89.6170                 5.8703
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.01   0.03     0.01   0.01  -0.01    -0.01   0.00   0.01
     2   6     0.03   0.00   0.03     0.01   0.02  -0.02    -0.02  -0.01   0.01
     3   6     0.02   0.02   0.02     0.03   0.00   0.02    -0.02   0.03   0.02
     4   1    -0.01   0.07  -0.04    -0.03   0.12  -0.10    -0.11   0.19  -0.15
     5   1     0.05   0.05   0.08     0.16   0.07   0.18     0.08   0.12   0.23
     6   1     0.02  -0.06   0.00    -0.01  -0.21   0.03    -0.04  -0.22  -0.01
     7   7     0.01   0.01   0.04     0.01   0.04  -0.02    -0.02   0.00   0.01
     8   1     0.03   0.00   0.02    -0.02   0.01  -0.03    -0.02  -0.01   0.00
     9   1     0.02   0.01   0.02     0.02   0.04  -0.01    -0.02   0.00   0.01
    10   1     0.02   0.02   0.04     0.00   0.06  -0.02    -0.01   0.00   0.01
    11   8     0.08  -0.01   0.01     0.02  -0.02   0.00     0.02   0.00  -0.02
    12   1     0.06  -0.04   0.00     0.01  -0.03  -0.02     0.00  -0.03  -0.02
    13   8     0.06   0.03   0.02     0.02   0.02  -0.01     0.01   0.02   0.01
    14  29    -0.03   0.00  -0.02    -0.03  -0.01   0.01     0.00  -0.01  -0.01
    15  17     0.00   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.03  -0.01   0.00    -0.01   0.01   0.00     0.00   0.00  -0.03
    17   6    -0.05   0.00   0.00    -0.02   0.01  -0.01     0.00   0.02  -0.05
    18   6     0.01  -0.01   0.00     0.04  -0.01  -0.04    -0.01   0.09   0.06
    19   1    -0.06   0.00   0.01    -0.03   0.01  -0.04     0.42  -0.01   0.08
    20   1     0.06  -0.02  -0.11     0.08  -0.03  -0.13    -0.16   0.35   0.43
    21   1     0.09  -0.01   0.08     0.11  -0.02   0.04    -0.30   0.00  -0.23
    22   7    -0.08   0.02  -0.03    -0.03   0.02  -0.02     0.01   0.00  -0.03
    23   1    -0.07  -0.02   0.04    -0.03   0.00   0.01     0.00  -0.01  -0.07
    24   1    -0.08   0.07  -0.01    -0.03   0.03  -0.02     0.03   0.00  -0.03
    25   1    -0.11   0.02  -0.09    -0.03   0.02  -0.01     0.01  -0.01  -0.03
    26   8    -0.01   0.03   0.02     0.01   0.02   0.01     0.02  -0.05   0.00
    27   1     0.03   0.02   0.01     0.03   0.02   0.01     0.04  -0.11   0.07
    28   8    -0.01  -0.03  -0.01     0.00   0.00  -0.01     0.02  -0.04   0.02
    29   8    -0.01  -0.02  -0.05     0.03  -0.05   0.09     0.00   0.01   0.00
    30   8     0.03  -0.03  -0.02     0.01  -0.01   0.01     0.00   0.00   0.01
    31   1     0.25  -0.29   0.04    -0.04   0.56  -0.13     0.20  -0.01  -0.01
    32   1     0.16  -0.14  -0.05     0.02  -0.02   0.00    -0.03   0.02   0.01
    33   1    -0.04  -0.01   0.76     0.00  -0.01   0.08    -0.01  -0.03  -0.04
    34   1    -0.10   0.16   0.21    -0.29  -0.45  -0.41    -0.21   0.01   0.04
                     22                     23                     24
                      A                      A                      A
 Frequencies --    254.5501               257.4246               273.7099
 Red. masses --      1.2225                 1.5155                 1.7024
 Frc consts  --      0.0467                 0.0592                 0.0751
 IR Inten    --      2.4331                16.4908                 1.0553
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02  -0.01    -0.04  -0.03  -0.02     0.00   0.01   0.01
     2   6     0.01   0.04  -0.04    -0.03  -0.04   0.00    -0.01   0.01   0.01
     3   6     0.01  -0.05  -0.04     0.00   0.05   0.06    -0.02  -0.01  -0.01
     4   1     0.06  -0.22   0.15    -0.10   0.32  -0.24    -0.05   0.00  -0.02
     5   1    -0.04  -0.16  -0.25     0.16   0.22   0.41    -0.01   0.00   0.00
     6   1     0.02   0.15   0.00    -0.05  -0.33   0.03    -0.01  -0.03  -0.03
     7   7     0.01   0.04  -0.04    -0.02  -0.04  -0.01    -0.01   0.01   0.00
     8   1    -0.02   0.05  -0.02    -0.02  -0.06  -0.02    -0.01   0.01   0.01
     9   1     0.01   0.04   0.00    -0.04  -0.04   0.01    -0.01   0.01   0.00
    10   1     0.00   0.03  -0.04    -0.01  -0.06  -0.02     0.00   0.01   0.01
    11   8    -0.03  -0.01   0.03    -0.02   0.01  -0.06     0.00   0.00   0.01
    12   1    -0.01   0.04   0.01    -0.04  -0.03  -0.03     0.00   0.00   0.00
    13   8    -0.02  -0.01   0.01    -0.03   0.00  -0.04     0.00   0.01   0.01
    14  29     0.01   0.01   0.01     0.03   0.01   0.01     0.01  -0.01   0.00
    15  17     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00  -0.01   0.00     0.02   0.00   0.02    -0.01   0.00  -0.04
    17   6     0.00  -0.01   0.01     0.03  -0.02   0.04     0.00   0.04  -0.07
    18   6    -0.02   0.00   0.02    -0.03  -0.06  -0.01    -0.01   0.14   0.08
    19   1    -0.03  -0.01   0.03    -0.26   0.00  -0.02    -0.47   0.08   0.29
    20   1    -0.03  -0.01   0.03     0.03  -0.22  -0.17     0.16  -0.01  -0.28
    21   1    -0.03   0.02   0.01     0.09   0.03   0.11     0.31   0.45   0.39
    22   7     0.01  -0.01   0.01     0.04  -0.02   0.04     0.01  -0.02  -0.05
    23   1     0.01  -0.01   0.00     0.04   0.01   0.03     0.00   0.03  -0.07
    24   1     0.01   0.01   0.02     0.03  -0.02   0.05     0.04  -0.04  -0.07
    25   1     0.00  -0.01  -0.03     0.04  -0.01   0.03     0.00  -0.03   0.00
    26   8     0.00   0.00   0.00    -0.01   0.01  -0.02    -0.02  -0.12  -0.01
    27   1     0.00   0.00  -0.01    -0.05   0.05  -0.06    -0.04  -0.19   0.10
    28   8     0.00   0.00  -0.01    -0.01   0.04   0.00     0.01  -0.03   0.04
    29   8     0.00  -0.01   0.00     0.00   0.03  -0.02    -0.01   0.00   0.00
    30   8     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.01
    31   1     0.55   0.00  -0.04     0.32  -0.11   0.01     0.02   0.02  -0.01
    32   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.04   0.04   0.03
    33   1     0.00   0.01  -0.01     0.00   0.02  -0.05    -0.02  -0.05  -0.04
    34   1    -0.68  -0.04   0.09    -0.30   0.10   0.15     0.04   0.00  -0.01
                     25                     26                     27
                      A                      A                      A
 Frequencies --    283.5259               297.1607               308.8999
 Red. masses --      1.2086                 3.3608                 3.6241
 Frc consts  --      0.0572                 0.1749                 0.2037
 IR Inten    --    400.6520                31.6035                 9.9884
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.01   0.07   0.05    -0.06  -0.01   0.01
     2   6     0.00  -0.01   0.01     0.00   0.07   0.01    -0.13  -0.01   0.02
     3   6    -0.01   0.00   0.00    -0.10  -0.09  -0.16    -0.08   0.10   0.16
     4   1    -0.01   0.00   0.00    -0.48   0.08  -0.35     0.24  -0.07   0.36
     5   1    -0.03   0.00  -0.01     0.09  -0.01   0.04    -0.27   0.01  -0.05
     6   1     0.00   0.02  -0.01    -0.03  -0.50  -0.33    -0.11   0.50   0.29
     7   7     0.00  -0.01   0.01    -0.01   0.05   0.02    -0.05   0.03  -0.08
     8   1     0.01  -0.01   0.01    -0.02   0.09   0.04    -0.17  -0.02  -0.01
     9   1     0.03  -0.01  -0.02     0.01   0.04   0.03    -0.08   0.04  -0.09
    10   1     0.00   0.01   0.02     0.00   0.03   0.01     0.01   0.04  -0.06
    11   8     0.01   0.00   0.00    -0.05   0.05   0.12     0.07  -0.08  -0.13
    12   1     0.00  -0.01   0.00     0.00   0.13   0.10    -0.02  -0.19  -0.20
    13   8     0.01   0.00   0.00    -0.02   0.02   0.06     0.01   0.09   0.07
    14  29    -0.01   0.00   0.00     0.11  -0.04  -0.05     0.12  -0.02  -0.02
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00    -0.05   0.00   0.04    -0.06  -0.01   0.00
    17   6     0.01   0.00   0.00    -0.04   0.00   0.04    -0.07  -0.01   0.01
    18   6     0.00   0.00   0.00    -0.01  -0.03  -0.01    -0.01  -0.01   0.01
    19   1    -0.03   0.00   0.01     0.04  -0.01  -0.05     0.02  -0.02   0.02
    20   1     0.00  -0.01  -0.01    -0.01  -0.01   0.00     0.01   0.03   0.00
    21   1     0.01   0.02   0.01    -0.02  -0.09  -0.02     0.01  -0.04   0.03
    22   7     0.01   0.00   0.00    -0.05   0.05   0.02    -0.07   0.04   0.00
    23   1     0.01   0.00   0.00    -0.05  -0.01   0.05    -0.08  -0.04   0.03
    24   1     0.01  -0.02  -0.01    -0.06   0.10   0.05    -0.08   0.11   0.04
    25   1     0.03   0.00   0.01    -0.10   0.05  -0.04    -0.12   0.04  -0.07
    26   8     0.00   0.00   0.00    -0.07   0.01   0.03    -0.04   0.00   0.03
    27   1     0.00   0.00   0.00    -0.08   0.02   0.02    -0.01   0.00   0.03
    28   8     0.00   0.00   0.00    -0.05   0.00   0.01    -0.04  -0.04  -0.03
    29   8     0.10   0.01  -0.03     0.01  -0.02   0.00     0.01  -0.02   0.02
    30   8     0.00   0.00   0.00     0.00  -0.01   0.01     0.00  -0.02   0.01
    31   1    -0.73  -0.17   0.10    -0.18  -0.01   0.01    -0.08   0.08  -0.02
    32   1     0.00   0.00   0.00     0.05  -0.04  -0.04     0.07  -0.06  -0.05
    33   1     0.00   0.00  -0.01     0.02   0.04   0.05     0.04   0.06   0.04
    34   1    -0.62   0.04   0.15     0.01  -0.04  -0.03    -0.07  -0.09  -0.07
                     28                     29                     30
                      A                      A                      A
 Frequencies --    320.2803               335.4673               394.7822
 Red. masses --      5.1311                 1.1731                 2.7863
 Frc consts  --      0.3101                 0.0778                 0.2559
 IR Inten    --     43.5146               134.2923                20.9933
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.03  -0.05     0.00   0.00   0.00    -0.03   0.14  -0.07
     2   6     0.05  -0.04  -0.05     0.00   0.00   0.00     0.02   0.18  -0.09
     3   6     0.07  -0.02  -0.03     0.00   0.00   0.00     0.12  -0.03   0.02
     4   1     0.03   0.06  -0.12     0.00   0.00  -0.01     0.06  -0.06   0.05
     5   1     0.15   0.02   0.08     0.01   0.00   0.01     0.41  -0.07   0.01
     6   1     0.04  -0.16  -0.01     0.00  -0.01   0.00     0.00  -0.23   0.14
     7   7     0.01  -0.06  -0.01     0.00  -0.01   0.00    -0.05  -0.14  -0.01
     8   1     0.08  -0.03  -0.04     0.00   0.00   0.00     0.07   0.26   0.07
     9   1    -0.06  -0.06   0.08    -0.01  -0.01   0.01    -0.06  -0.22   0.31
    10   1    -0.01  -0.15  -0.06     0.00  -0.02  -0.01    -0.18  -0.41  -0.21
    11   8    -0.11   0.05   0.01    -0.01   0.00   0.00     0.00  -0.13  -0.02
    12   1    -0.05   0.11   0.09    -0.01   0.01   0.01     0.01  -0.02  -0.29
    13   8    -0.04  -0.06  -0.09     0.00   0.00  -0.01    -0.05   0.06   0.13
    14  29     0.06   0.11   0.09     0.01   0.01   0.01    -0.01   0.00   0.00
    15  17     0.00  -0.01   0.01     0.00  -0.01  -0.01     0.00   0.00   0.00
    16   6    -0.05  -0.08  -0.10    -0.02  -0.01  -0.01     0.01   0.00   0.00
    17   6    -0.14  -0.08  -0.07    -0.03  -0.01   0.00     0.01   0.00   0.00
    18   6    -0.02   0.00   0.07     0.00  -0.01   0.01    -0.01   0.00   0.00
    19   1     0.00  -0.09   0.19     0.01  -0.02   0.02    -0.01   0.00   0.00
    20   1     0.01   0.13   0.03     0.01   0.01  -0.01    -0.01  -0.01   0.01
    21   1     0.02   0.06   0.11     0.01  -0.02   0.02    -0.01   0.01   0.00
    22   7    -0.15   0.00  -0.08    -0.02   0.00   0.00     0.00   0.00   0.00
    23   1    -0.17  -0.15  -0.01    -0.03  -0.03   0.00     0.01   0.01   0.01
    24   1    -0.17   0.06  -0.04     0.02   0.03   0.00     0.00   0.02   0.01
    25   1    -0.14   0.02  -0.13    -0.02   0.00  -0.01    -0.01   0.01  -0.02
    26   8     0.09   0.04   0.03     0.01   0.02   0.02     0.00  -0.01  -0.01
    27   1     0.29   0.00   0.01     0.05   0.02   0.01    -0.01   0.00  -0.01
    28   8     0.01  -0.18  -0.15    -0.01  -0.03  -0.02     0.01   0.01   0.00
    29   8     0.02   0.01   0.00     0.00   0.00   0.00     0.01   0.02  -0.01
    30   8    -0.02  -0.04   0.04     0.06   0.04  -0.02     0.00   0.00   0.00
    31   1    -0.24   0.01   0.02    -0.02   0.00   0.00    -0.12  -0.08   0.03
    32   1     0.27  -0.26  -0.08    -0.47   0.43   0.22     0.00   0.00  -0.01
    33   1     0.17   0.32   0.03    -0.31  -0.65   0.11     0.00   0.00   0.00
    34   1     0.08   0.01  -0.01     0.00   0.00   0.00     0.10   0.08   0.05
                     31                     32                     33
                      A                      A                      A
 Frequencies --    409.2072               474.6038               524.6814
 Red. masses --      2.8984                 2.7981                 3.0442
 Frc consts  --      0.2860                 0.3713                 0.4938
 IR Inten    --     26.8050                59.1394                 7.0791
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.00    -0.02   0.01   0.01    -0.12   0.03   0.01
     2   6     0.00   0.01   0.00     0.00   0.00   0.02     0.07  -0.02   0.13
     3   6     0.00   0.00   0.00    -0.02   0.00  -0.01    -0.03  -0.01  -0.06
     4   1    -0.02   0.00  -0.01    -0.07   0.00  -0.02    -0.29   0.00  -0.08
     5   1     0.00   0.00   0.00    -0.05   0.00  -0.01    -0.19  -0.01  -0.09
     6   1     0.00  -0.02  -0.01     0.02  -0.01  -0.07     0.19  -0.03  -0.35
     7   7     0.01  -0.02   0.00     0.05  -0.02  -0.02     0.25  -0.04  -0.01
     8   1     0.01   0.01   0.01     0.00   0.00   0.03     0.08   0.01   0.20
     9   1     0.02  -0.02   0.01     0.08  -0.02  -0.05     0.33  -0.01  -0.19
    10   1     0.01  -0.03  -0.01     0.07   0.02   0.01     0.37   0.11   0.11
    11   8     0.00  -0.01  -0.01     0.01  -0.01  -0.01    -0.02  -0.09  -0.12
    12   1     0.00  -0.01  -0.02    -0.01  -0.03  -0.04    -0.12  -0.22  -0.25
    13   8    -0.01   0.01   0.01    -0.01   0.02   0.02    -0.10   0.09   0.04
    14  29     0.00   0.00  -0.01    -0.03  -0.01  -0.01    -0.01   0.02   0.02
    15  17     0.00   0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    16   6    -0.14   0.03  -0.02    -0.06  -0.06  -0.01     0.01   0.01   0.00
    17   6    -0.07   0.04  -0.09     0.07  -0.06  -0.02    -0.01   0.00   0.00
    18   6     0.10   0.06  -0.10    -0.04  -0.02   0.07     0.00  -0.01   0.00
    19   1     0.14   0.05  -0.10    -0.20  -0.07   0.19     0.01   0.00  -0.01
    20   1     0.20   0.19  -0.25    -0.07  -0.11   0.10     0.00   0.00   0.00
    21   1     0.22  -0.08   0.02    -0.05   0.22   0.06     0.00  -0.02   0.00
    22   7     0.12  -0.12   0.10     0.17   0.21   0.06    -0.04  -0.02  -0.04
    23   1    -0.01  -0.04  -0.24     0.13  -0.14  -0.15    -0.03   0.01   0.04
    24   1     0.26  -0.35  -0.06     0.16   0.41   0.15    -0.07  -0.09  -0.05
    25   1     0.18  -0.16   0.37     0.15   0.26  -0.19     0.00  -0.02   0.02
    26   8    -0.01   0.11   0.14     0.02   0.06   0.05     0.01   0.00  -0.01
    27   1     0.24   0.01   0.20     0.16   0.10  -0.06    -0.01   0.00   0.00
    28   8    -0.07  -0.09   0.00    -0.04  -0.11  -0.07     0.00   0.02   0.01
    29   8    -0.01   0.01  -0.01     0.00  -0.01   0.01    -0.01   0.00   0.00
    30   8    -0.02   0.01  -0.01     0.00   0.00   0.02     0.00   0.00  -0.01
    31   1     0.10  -0.06   0.01     0.00   0.03  -0.01     0.04   0.01  -0.01
    32   1     0.03  -0.08   0.10     0.07   0.12  -0.46    -0.03  -0.06   0.21
    33   1     0.05   0.13  -0.10    -0.01  -0.03   0.00     0.01   0.02   0.00
    34   1    -0.08   0.06   0.07     0.06  -0.03  -0.03     0.00  -0.01  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --    548.5402               561.8605               569.7723
 Red. masses --      4.7658                 1.4460                 2.8678
 Frc consts  --      0.8449                 0.2689                 0.5485
 IR Inten    --     51.1586               107.7372               121.8670
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.01  -0.08    -0.02   0.00  -0.01     0.00   0.00  -0.02
     2   6     0.07   0.09   0.06     0.01   0.00   0.01     0.01   0.02   0.02
     3   6     0.07   0.01   0.01     0.01   0.00  -0.01     0.00   0.00   0.01
     4   1     0.02  -0.06   0.09    -0.01  -0.01   0.00    -0.01   0.00   0.02
     5   1     0.14  -0.04  -0.06     0.00   0.00  -0.01     0.01   0.00   0.00
     6   1     0.05  -0.02   0.03     0.03   0.00  -0.03     0.01   0.00   0.00
     7   7    -0.09   0.18   0.34     0.01   0.02   0.03    -0.01   0.02   0.05
     8   1     0.11   0.11   0.10     0.02   0.00   0.02     0.01   0.02   0.03
     9   1    -0.04   0.21   0.16     0.00   0.02   0.01     0.02   0.03   0.01
    10   1    -0.26   0.37   0.40     0.01   0.04   0.04    -0.03   0.06   0.07
    11   8    -0.03  -0.13  -0.11    -0.01  -0.01  -0.02     0.00  -0.03  -0.01
    12   1     0.01   0.01  -0.39    -0.02  -0.03  -0.04     0.04   0.09  -0.13
    13   8    -0.10  -0.10  -0.14    -0.02   0.00  -0.01    -0.02  -0.02  -0.03
    14  29     0.03  -0.01  -0.02     0.00   0.00   0.00    -0.01   0.00  -0.01
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.02  -0.01   0.01     0.02   0.02  -0.02     0.03  -0.01  -0.01
    17   6     0.05  -0.04  -0.03    -0.06   0.04   0.03    -0.06   0.08   0.08
    18   6    -0.01  -0.02   0.02     0.02   0.02  -0.03     0.01   0.05  -0.02
    19   1    -0.05  -0.05   0.07     0.08   0.06  -0.09     0.05   0.11  -0.11
    20   1    -0.04  -0.05   0.07     0.06   0.08  -0.09     0.06   0.08  -0.10
    21   1    -0.04   0.08  -0.01     0.05  -0.12   0.01     0.06  -0.10   0.03
    22   7     0.03  -0.01  -0.08    -0.03  -0.05   0.10     0.00   0.14   0.20
    23   1     0.05  -0.06  -0.04    -0.06   0.07   0.03    -0.04   0.11   0.04
    24   1    -0.02   0.00  -0.06     0.10   0.08   0.11     0.00   0.01   0.15
    25   1     0.03   0.00  -0.09    -0.12  -0.07   0.06     0.04   0.14   0.24
    26   8     0.00   0.05   0.04     0.00  -0.04  -0.04    -0.01  -0.09  -0.08
    27   1     0.09   0.07  -0.02    -0.07  -0.09   0.05    -0.20  -0.08  -0.04
    28   8    -0.04   0.01   0.04     0.04  -0.01  -0.03     0.08  -0.10  -0.13
    29   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    30   8     0.00   0.00   0.00     0.01   0.02   0.04    -0.01  -0.01  -0.04
    31   1    -0.03  -0.01   0.00     0.00   0.00   0.00     0.03  -0.02   0.00
    32   1     0.00  -0.01   0.03     0.09   0.28  -0.85    -0.08  -0.23   0.72
    33   1     0.00   0.00   0.00    -0.06  -0.13   0.01     0.05   0.11  -0.02
    34   1     0.00  -0.01   0.00    -0.01   0.00   0.00    -0.01   0.00   0.01
                     37                     38                     39
                      A                      A                      A
 Frequencies --    581.2503               616.9579               650.5165
 Red. masses --      1.2163                 1.1930                 3.1999
 Frc consts  --      0.2421                 0.2676                 0.7978
 IR Inten    --    171.3140               175.2908                33.7941
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.01  -0.02     0.00   0.00   0.00    -0.11  -0.10   0.06
     2   6    -0.02  -0.01   0.02     0.00   0.00   0.00     0.04  -0.17  -0.07
     3   6    -0.05   0.01   0.03     0.00   0.00   0.00     0.17  -0.03  -0.09
     4   1    -0.03   0.04   0.00     0.00   0.00   0.00     0.30  -0.01  -0.11
     5   1    -0.10   0.03   0.05     0.00   0.00   0.00     0.13   0.00  -0.06
     6   1    -0.02   0.01  -0.01     0.00   0.00   0.00     0.13   0.03  -0.02
     7   7     0.02  -0.02  -0.03     0.00   0.00   0.00    -0.08  -0.02   0.07
     8   1    -0.05   0.01   0.06     0.00   0.00   0.00     0.11  -0.25  -0.22
     9   1     0.03  -0.02  -0.03     0.00   0.00   0.00    -0.03   0.06  -0.27
    10   1     0.07  -0.02  -0.02     0.00   0.00   0.00    -0.21   0.37   0.25
    11   8    -0.01  -0.05   0.06     0.00   0.00   0.00    -0.10   0.03  -0.03
    12   1     0.34   0.69  -0.59     0.00  -0.01   0.01     0.09   0.40  -0.27
    13   8     0.02  -0.01  -0.04     0.00   0.00   0.00     0.04   0.18   0.13
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00    -0.01   0.05  -0.05     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00  -0.02   0.01     0.01   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01  -0.05   0.02     0.00   0.00   0.00
    19   1     0.00  -0.01   0.00    -0.03  -0.02  -0.02    -0.01   0.00   0.00
    20   1     0.00   0.00   0.00    -0.02  -0.11   0.03     0.00  -0.01   0.01
    21   1     0.00   0.00   0.00    -0.02  -0.06   0.01     0.00   0.01   0.00
    22   7     0.00  -0.01  -0.01     0.00   0.02   0.02     0.00   0.01   0.00
    23   1     0.00   0.00   0.00     0.00  -0.08   0.01     0.01   0.00   0.00
    24   1     0.00   0.00  -0.01    -0.01   0.04   0.03    -0.01   0.00   0.00
    25   1     0.00  -0.01  -0.01     0.00   0.03  -0.02     0.00   0.00   0.00
    26   8     0.00   0.00   0.00    -0.01   0.03  -0.05    -0.01   0.00   0.00
    27   1     0.01  -0.01   0.01     0.35  -0.61   0.68     0.00  -0.02   0.03
    28   8     0.00   0.01   0.01     0.01   0.03   0.01     0.00  -0.01   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.03  -0.01
    32   1     0.01   0.02  -0.06    -0.01  -0.02   0.06     0.00  -0.01   0.02
    33   1     0.00  -0.01   0.00     0.00   0.01   0.00     0.00   0.01   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02  -0.01
                     40                     41                     42
                      A                      A                      A
 Frequencies --    708.7964               717.8331               779.9682
 Red. masses --      2.2051                 2.0496                 1.5939
 Frc consts  --      0.6527                 0.6223                 0.5713
 IR Inten    --     69.8928                35.4708                49.1691
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.05   0.04    -0.04  -0.06   0.06    -0.04  -0.06   0.11
     2   6     0.01  -0.02   0.01     0.02  -0.02   0.02     0.00   0.04   0.00
     3   6     0.02  -0.01  -0.01     0.03   0.00  -0.02     0.02   0.01  -0.01
     4   1    -0.01  -0.01  -0.01    -0.01  -0.02  -0.01    -0.07  -0.06   0.06
     5   1    -0.01  -0.01  -0.02     0.01  -0.01  -0.03     0.11  -0.05  -0.09
     6   1     0.05   0.00  -0.05     0.06  -0.01  -0.05     0.02  -0.05  -0.02
     7   7     0.03   0.11  -0.01     0.02   0.11   0.00    -0.02   0.01  -0.02
     8   1     0.00  -0.08  -0.08     0.01  -0.08  -0.09     0.05  -0.03  -0.12
     9   1    -0.33   0.09   0.46    -0.31   0.08   0.44    -0.01  -0.02   0.09
    10   1     0.19  -0.46  -0.28     0.18  -0.43  -0.27    -0.02  -0.11  -0.09
    11   8    -0.01   0.00  -0.02    -0.01   0.00  -0.02     0.05   0.01   0.00
    12   1     0.01   0.06  -0.09     0.01   0.06  -0.10     0.03   0.01  -0.11
    13   8     0.00   0.03  -0.01     0.00   0.03  -0.01    -0.03   0.02  -0.05
    14  29    -0.01   0.00   0.01     0.00  -0.01  -0.01     0.00  -0.01   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01   0.00   0.10     0.00   0.01  -0.09    -0.01   0.04  -0.03
    17   6     0.11   0.05   0.06    -0.09  -0.04  -0.05    -0.02   0.01   0.00
    18   6     0.01   0.05  -0.02    -0.01  -0.03   0.01     0.00  -0.06   0.04
    19   1    -0.04   0.11  -0.09     0.04  -0.08   0.06    -0.01  -0.04   0.02
    20   1    -0.04  -0.09   0.05     0.04   0.09  -0.06    -0.01  -0.07   0.05
    21   1    -0.05   0.08  -0.09     0.04  -0.06   0.06    -0.01  -0.06   0.04
    22   7     0.02  -0.05  -0.07     0.01   0.01   0.09    -0.03   0.09  -0.04
    23   1     0.09   0.07   0.10    -0.06  -0.07  -0.12    -0.03  -0.04   0.02
    24   1    -0.03   0.03  -0.01     0.10   0.24   0.16    -0.11  -0.48  -0.28
    25   1    -0.14  -0.09  -0.13    -0.15   0.01  -0.15     0.44   0.12   0.50
    26   8    -0.11   0.03   0.03     0.09  -0.02  -0.02     0.00  -0.01   0.01
    27   1    -0.16  -0.12   0.25     0.14   0.11  -0.21    -0.06   0.03  -0.03
    28   8     0.03  -0.07  -0.11    -0.03   0.06   0.10     0.02   0.00   0.00
    29   8     0.00   0.00  -0.01     0.00   0.00  -0.01     0.00   0.00  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.01   0.01
    31   1    -0.06  -0.02   0.01    -0.05  -0.02   0.00     0.03  -0.02   0.00
    32   1     0.00   0.00   0.00    -0.02  -0.05   0.15     0.02   0.07  -0.21
    33   1     0.00  -0.01   0.00     0.01   0.03  -0.01    -0.02  -0.04   0.00
    34   1     0.01   0.01   0.01     0.02   0.01   0.01    -0.01   0.02   0.02
                     43                     44                     45
                      A                      A                      A
 Frequencies --    788.3654               798.4234               859.7160
 Red. masses --      4.1748                 2.4143                 2.2903
 Frc consts  --      1.5288                 0.9068                 0.9974
 IR Inten    --     77.3180                60.4482                28.3968
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.05  -0.11    -0.06  -0.07   0.19     0.00   0.02   0.00
     2   6     0.01  -0.05   0.00    -0.02   0.09   0.00     0.00  -0.02   0.01
     3   6    -0.02  -0.01   0.01     0.02   0.02  -0.01     0.01  -0.01  -0.01
     4   1     0.07   0.06  -0.06    -0.14  -0.11   0.12     0.05   0.02  -0.03
     5   1    -0.11   0.05   0.09     0.22  -0.08  -0.16    -0.03   0.01   0.02
     6   1    -0.01   0.06   0.01     0.00  -0.11  -0.01     0.03   0.02  -0.02
     7   7     0.02   0.02   0.02    -0.04  -0.08  -0.04    -0.01   0.00  -0.01
     8   1    -0.05   0.02   0.11     0.11  -0.01  -0.16    -0.03  -0.01   0.02
     9   1    -0.05   0.04   0.03     0.18  -0.10  -0.22    -0.04   0.01   0.00
    10   1     0.06  -0.01   0.02    -0.18   0.20   0.08     0.01  -0.01  -0.01
    11   8    -0.06  -0.01  -0.01     0.12   0.02   0.03     0.01   0.00   0.01
    12   1    -0.03   0.01   0.10     0.05  -0.03  -0.18     0.00  -0.02  -0.02
    13   8     0.04  -0.01   0.05    -0.07   0.00  -0.10    -0.02   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.12   0.33  -0.21    -0.03   0.07  -0.04    -0.08  -0.03  -0.13
    17   6     0.01   0.02   0.01     0.03   0.00   0.01     0.14   0.05   0.11
    18   6     0.00  -0.12   0.08     0.00   0.01  -0.01     0.04   0.11  -0.02
    19   1    -0.09   0.06  -0.14    -0.02   0.06  -0.07    -0.15   0.41  -0.36
    20   1    -0.04  -0.36   0.08    -0.01  -0.06  -0.01    -0.08  -0.35   0.09
    21   1    -0.07  -0.22   0.01    -0.02  -0.02  -0.03    -0.14   0.08  -0.21
    22   7     0.03   0.00  -0.04     0.03  -0.08   0.02    -0.07  -0.01   0.04
    23   1     0.02  -0.33  -0.07     0.03  -0.07  -0.02     0.07  -0.20   0.23
    24   1     0.01   0.07   0.00     0.08   0.36   0.20    -0.19  -0.12   0.03
    25   1    -0.05  -0.01  -0.12    -0.32  -0.09  -0.40    -0.05  -0.02   0.13
    26   8    -0.04  -0.07   0.12    -0.02  -0.01   0.03     0.08  -0.02  -0.02
    27   1    -0.48   0.21  -0.12    -0.11   0.04  -0.01     0.37   0.04  -0.21
    28   8     0.15  -0.07   0.02     0.03  -0.02   0.00    -0.11  -0.05   0.05
    29   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    31   1    -0.01   0.00   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
    32   1     0.00  -0.01   0.02    -0.02  -0.05   0.14     0.00   0.02  -0.05
    33   1     0.00   0.00   0.00     0.01   0.03   0.00    -0.01  -0.02   0.01
    34   1     0.00   0.00   0.00     0.01  -0.02  -0.02    -0.01   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --    866.2501               974.3723               984.0234
 Red. masses --      3.1337                 2.1104                 2.1664
 Frc consts  --      1.3855                 1.1805                 1.2360
 IR Inten    --      4.9328                 9.0722                16.5741
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.21   0.02     0.00  -0.01  -0.01     0.02  -0.05  -0.02
     2   6    -0.02  -0.17   0.05     0.00   0.02   0.05    -0.01   0.07   0.15
     3   6     0.13  -0.06  -0.06     0.04   0.00   0.01     0.14   0.02   0.05
     4   1     0.41   0.18  -0.30    -0.09   0.01   0.00    -0.38   0.04   0.01
     5   1    -0.26   0.12   0.18    -0.05  -0.01  -0.03    -0.18  -0.04  -0.12
     6   1     0.25   0.20  -0.16     0.14   0.01  -0.13     0.53   0.03  -0.46
     7   7    -0.09   0.02  -0.05    -0.04   0.00  -0.02    -0.13   0.00  -0.09
     8   1    -0.26  -0.07   0.19    -0.04   0.03   0.07    -0.17   0.13   0.25
     9   1    -0.25   0.07  -0.06     0.02  -0.02  -0.02     0.01  -0.05  -0.11
    10   1     0.04  -0.02  -0.04     0.00  -0.02  -0.03    -0.06   0.00  -0.07
    11   8     0.14  -0.01   0.09    -0.02   0.00  -0.01    -0.05  -0.01  -0.04
    12   1    -0.05  -0.22  -0.19     0.00   0.02   0.03     0.02   0.06   0.10
    13   8    -0.17  -0.01  -0.04     0.02  -0.01   0.00     0.07  -0.03   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01   0.01   0.02     0.01   0.04   0.01     0.00  -0.01   0.00
    17   6    -0.02  -0.01  -0.02     0.04  -0.16  -0.07    -0.01   0.05   0.02
    18   6    -0.01  -0.02   0.00     0.06   0.05  -0.13    -0.02  -0.01   0.04
    19   1     0.02  -0.07   0.06    -0.16  -0.15   0.20     0.05   0.05  -0.06
    20   1     0.01   0.05  -0.01    -0.10  -0.01   0.17     0.03   0.00  -0.05
    21   1     0.02  -0.01   0.03    -0.08   0.62  -0.30     0.02  -0.18   0.09
    22   7     0.01   0.01  -0.01    -0.11   0.00   0.10     0.03   0.00  -0.03
    23   1    -0.01   0.03  -0.04     0.00  -0.38  -0.03     0.00   0.11   0.01
    24   1     0.03  -0.01  -0.02    -0.07  -0.01   0.10     0.03   0.02  -0.02
    25   1     0.01   0.00   0.01     0.11   0.08   0.10    -0.02  -0.02  -0.04
    26   8    -0.01   0.00   0.00    -0.03   0.01   0.03     0.01   0.00  -0.01
    27   1    -0.06  -0.01   0.03    -0.19   0.00   0.10     0.05   0.00  -0.03
    28   8     0.02   0.01  -0.01     0.06   0.03   0.00    -0.02  -0.01   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.01   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    34   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1085.6654              1095.9822              1113.1930
 Red. masses --      1.5503                 1.8560                 1.5575
 Frc consts  --      1.0766                 1.3135                 1.1371
 IR Inten    --      7.6290                10.2146                98.6240
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.07  -0.06    -0.01  -0.02   0.02     0.01  -0.02   0.01
     2   6     0.06  -0.11   0.04    -0.01   0.03  -0.02    -0.11   0.02   0.11
     3   6    -0.02   0.10   0.03     0.00  -0.03   0.00     0.03   0.02  -0.13
     4   1    -0.35  -0.17   0.30     0.06   0.05  -0.08     0.36  -0.06  -0.04
     5   1     0.32  -0.10  -0.26    -0.13   0.02   0.07     0.39   0.04  -0.03
     6   1    -0.06  -0.24   0.01     0.04   0.07  -0.03    -0.23  -0.02   0.22
     7   7    -0.06   0.01  -0.04     0.03  -0.01   0.01    -0.05   0.01   0.00
     8   1     0.46  -0.21  -0.11    -0.13   0.06   0.02     0.02   0.10   0.26
     9   1    -0.28   0.10  -0.15     0.02  -0.02   0.05     0.21  -0.03  -0.17
    10   1     0.20   0.01   0.03    -0.13   0.04   0.00     0.60  -0.18   0.07
    11   8     0.01  -0.01   0.02     0.00   0.00   0.00    -0.02  -0.01  -0.02
    12   1    -0.01  -0.03  -0.02     0.00   0.01   0.00     0.03   0.05   0.06
    13   8    -0.02   0.00   0.01     0.01   0.00   0.00     0.02  -0.02  -0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00    -0.02   0.01  -0.02     0.00   0.00   0.00
    17   6     0.02   0.04  -0.02     0.09   0.16  -0.07     0.01   0.02  -0.01
    18   6     0.01  -0.04   0.00     0.05  -0.15  -0.01     0.00  -0.01   0.00
    19   1    -0.02  -0.09   0.08    -0.06  -0.39   0.34     0.00  -0.03   0.02
    20   1    -0.02  -0.02   0.06    -0.06  -0.05   0.25     0.00  -0.01   0.02
    21   1     0.00   0.07  -0.02     0.01   0.30  -0.06     0.00   0.01   0.00
    22   7    -0.01   0.01   0.01    -0.06   0.00   0.05    -0.01   0.00   0.00
    23   1     0.02   0.08  -0.01     0.08   0.40  -0.02     0.01   0.06   0.00
    24   1     0.03  -0.02  -0.02     0.10  -0.03  -0.03     0.03   0.02   0.00
    25   1    -0.11  -0.04   0.06    -0.39  -0.13   0.19     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    27   1     0.03   0.00  -0.01     0.12   0.01  -0.06     0.02   0.00  -0.01
    28   8    -0.01  -0.01   0.00    -0.03  -0.03   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.01   0.00     0.00  -0.01   0.00     0.01   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    34   1    -0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1120.4504              1187.2411              1196.2650
 Red. masses --      1.6084                 2.6678                 2.5316
 Frc consts  --      1.1897                 2.2155                 2.1345
 IR Inten    --      6.8492               274.5311                51.7112
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.01   0.04    -0.01  -0.01   0.03
     2   6     0.00   0.00   0.00     0.24   0.03   0.03     0.15   0.03   0.03
     3   6     0.00   0.00   0.00    -0.09  -0.08   0.02    -0.06  -0.06   0.00
     4   1    -0.01   0.00   0.01     0.22   0.05  -0.11     0.17   0.03  -0.08
     5   1     0.00   0.00   0.00    -0.24   0.07   0.28    -0.13   0.05   0.19
     6   1     0.00  -0.01   0.00    -0.15   0.11   0.14    -0.12   0.08   0.11
     7   7     0.00   0.00   0.00    -0.13   0.04  -0.06    -0.09   0.02  -0.04
     8   1     0.01  -0.01  -0.01     0.39   0.03   0.04     0.28   0.06   0.09
     9   1     0.01   0.00   0.00     0.30  -0.09  -0.12     0.12  -0.04  -0.10
    10   1     0.00  -0.01  -0.01     0.07  -0.14  -0.12     0.06  -0.06  -0.06
    11   8     0.00   0.00   0.00    -0.02  -0.01  -0.03    -0.01  -0.01  -0.02
    12   1     0.00   0.00   0.00    -0.02   0.00  -0.03     0.00   0.01   0.00
    13   8     0.00   0.00   0.00    -0.01   0.02   0.00     0.00   0.01   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.04   0.06  -0.07     0.02  -0.03   0.01    -0.03   0.05  -0.02
    17   6     0.13  -0.06   0.09     0.08   0.02  -0.13    -0.12   0.00   0.18
    18   6    -0.10   0.01  -0.07    -0.01   0.00   0.07     0.03  -0.01  -0.10
    19   1     0.23  -0.25   0.18     0.06   0.15  -0.15    -0.09  -0.23   0.22
    20   1     0.07   0.53  -0.25     0.04  -0.13  -0.07    -0.07   0.17   0.13
    21   1     0.19  -0.05   0.22    -0.01  -0.24   0.08     0.01   0.37  -0.12
    22   7    -0.03   0.00   0.01    -0.09  -0.02   0.05     0.12   0.00  -0.07
    23   1     0.26   0.31  -0.10     0.14   0.05  -0.24    -0.25   0.03   0.44
    24   1    -0.37  -0.07   0.12     0.03   0.13   0.08     0.09  -0.05  -0.09
    25   1     0.12   0.07  -0.10     0.19   0.09  -0.01    -0.10  -0.08  -0.03
    26   8     0.00  -0.01   0.01    -0.04   0.01   0.02     0.06  -0.01  -0.03
    27   1     0.06  -0.01  -0.01     0.09   0.02  -0.03    -0.10  -0.03   0.04
    28   8    -0.01  -0.02   0.01     0.02   0.01  -0.01    -0.03  -0.02   0.01
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.01  -0.03     0.00   0.00   0.01     0.00   0.00  -0.01
    33   1    -0.01  -0.02   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00  -0.01
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1243.7882              1261.6702              1264.0269
 Red. masses --      1.1951                 1.3974                 1.5225
 Frc consts  --      1.0893                 1.3106                 1.4332
 IR Inten    --    231.4977               168.7279                94.5286
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02  -0.02     0.02   0.03   0.02    -0.02  -0.03  -0.05
     2   6    -0.03  -0.03  -0.05     0.00  -0.01  -0.01    -0.01  -0.01  -0.05
     3   6     0.01   0.01   0.03     0.00   0.00   0.01     0.02  -0.01   0.03
     4   1    -0.10   0.00   0.04     0.02  -0.01   0.02    -0.12   0.03  -0.02
     5   1    -0.04  -0.03  -0.07     0.01  -0.01  -0.01    -0.10  -0.02  -0.02
     6   1     0.10  -0.04  -0.10     0.04  -0.02  -0.05     0.07   0.01  -0.05
     7   7    -0.02   0.03   0.04    -0.02   0.01   0.01    -0.02   0.02   0.03
     8   1    -0.11  -0.14  -0.25    -0.07  -0.09  -0.16     0.05  -0.01  -0.06
     9   1     0.45  -0.11   0.01     0.25  -0.07  -0.01     0.22  -0.04  -0.04
    10   1     0.13  -0.19  -0.05     0.07  -0.09  -0.03     0.19  -0.12   0.01
    11   8     0.00   0.01   0.02    -0.04   0.03   0.02     0.06  -0.03  -0.01
    12   1    -0.09  -0.08  -0.13    -0.35  -0.29  -0.49     0.39   0.31   0.54
    13   8     0.00   0.00   0.01     0.05  -0.03   0.00    -0.07   0.04   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.01  -0.03    -0.02   0.01   0.04    -0.02   0.02   0.03
    17   6    -0.01   0.02   0.02     0.02   0.01  -0.02     0.02   0.01  -0.01
    18   6     0.01  -0.01  -0.01     0.00   0.00   0.01     0.00   0.00   0.01
    19   1    -0.02  -0.03   0.02     0.01   0.00   0.00     0.01   0.00   0.00
    20   1    -0.01   0.00   0.05     0.00  -0.03  -0.01     0.00  -0.03   0.00
    21   1     0.00   0.08  -0.03     0.00  -0.05   0.02     0.00  -0.03   0.01
    22   7    -0.03  -0.04  -0.01     0.00   0.01   0.00    -0.02  -0.01   0.00
    23   1    -0.10   0.23   0.24     0.10  -0.10  -0.19     0.06  -0.01  -0.11
    24   1     0.31   0.27   0.01    -0.13  -0.08   0.01     0.00   0.03   0.02
    25   1     0.45   0.13  -0.06    -0.15  -0.04   0.00     0.05   0.02  -0.01
    26   8    -0.03  -0.01   0.01     0.10   0.02  -0.04     0.09   0.02  -0.03
    27   1     0.15   0.01  -0.07    -0.49  -0.03   0.21    -0.46  -0.03   0.20
    28   8     0.00  -0.01   0.00    -0.06  -0.02   0.00    -0.06  -0.03   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    32   1    -0.01  -0.01   0.04     0.00   0.00  -0.01     0.00   0.00   0.00
    33   1     0.01   0.02  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    34   1     0.01   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1274.5348              1325.0861              1347.8034
 Red. masses --      1.3184                 1.3578                 1.2352
 Frc consts  --      1.2618                 1.4046                 1.3220
 IR Inten    --    110.0851                62.8181                10.4528
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.02    -0.03  -0.04   0.00     0.00   0.00   0.00
     2   6     0.01   0.00   0.06    -0.04   0.06  -0.11     0.00   0.00   0.00
     3   6    -0.01   0.01  -0.04     0.01  -0.05   0.05     0.00   0.00   0.00
     4   1     0.08  -0.03   0.01    -0.06   0.09  -0.10     0.00   0.00   0.00
     5   1     0.11   0.02   0.01    -0.19  -0.02   0.06    -0.01   0.00   0.00
     6   1    -0.10  -0.01   0.09     0.15   0.10  -0.10     0.00   0.00   0.00
     7   7     0.04  -0.02  -0.04    -0.01  -0.03   0.03     0.00   0.00   0.00
     8   1    -0.02   0.07   0.18     0.38   0.21   0.16     0.02   0.02   0.02
     9   1    -0.40   0.09   0.08    -0.42   0.15  -0.21    -0.03   0.01  -0.01
    10   1    -0.30   0.19   0.00     0.52   0.02   0.21     0.02   0.00   0.01
    11   8    -0.02   0.00  -0.01     0.01   0.03   0.03     0.00   0.00   0.00
    12   1    -0.02  -0.01  -0.02    -0.11  -0.11  -0.18    -0.01  -0.01  -0.01
    13   8     0.02  -0.01   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.02   0.02   0.01     0.00   0.00   0.00     0.01   0.00  -0.03
    17   6     0.02   0.01   0.00     0.01  -0.01   0.00    -0.08  -0.06   0.00
    18   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.09   0.01   0.02
    19   1     0.01   0.01  -0.01     0.01   0.01  -0.01    -0.16   0.12  -0.05
    20   1     0.00  -0.03   0.02     0.00   0.01  -0.01     0.00  -0.22   0.13
    21   1     0.00   0.01   0.00     0.00  -0.01   0.01    -0.11   0.07  -0.18
    22   7    -0.06  -0.04  -0.01    -0.02   0.00   0.00     0.03  -0.01   0.01
    23   1    -0.01   0.20   0.09    -0.01   0.03   0.04     0.10   0.70  -0.24
    24   1     0.31   0.28   0.01     0.11   0.06  -0.02    -0.41  -0.14   0.12
    25   1     0.49   0.15  -0.03     0.09   0.03   0.03     0.11   0.06  -0.21
    26   8     0.06   0.01  -0.02     0.00   0.00   0.00    -0.01   0.00   0.01
    27   1    -0.31  -0.02   0.14    -0.01   0.00   0.01    -0.04   0.00   0.03
    28   8    -0.05  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.02  -0.01     0.00   0.02  -0.01     0.00   0.01   0.00
    32   1    -0.01  -0.01   0.04     0.00   0.00   0.01     0.01   0.01  -0.03
    33   1     0.01   0.02  -0.01     0.00   0.01   0.00    -0.01  -0.03   0.01
    34   1     0.00   0.01   0.02    -0.01   0.00   0.01     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1371.6326              1395.3782              1442.4149
 Red. masses --      1.5473                 1.5244                 1.5686
 Frc consts  --      1.7152                 1.7488                 1.9228
 IR Inten    --     68.2345                39.9580               192.2996
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.08  -0.03     0.00   0.00   0.00    -0.06  -0.06  -0.10
     2   6     0.11  -0.07  -0.09     0.01   0.00   0.00    -0.07  -0.02   0.03
     3   6    -0.02   0.07   0.00     0.00   0.00   0.00     0.02  -0.02  -0.01
     4   1    -0.10  -0.09   0.17     0.00   0.00   0.01     0.00   0.00  -0.03
     5   1     0.06   0.00  -0.11     0.00   0.00   0.00    -0.05   0.01   0.04
     6   1    -0.10  -0.19   0.04     0.00  -0.01   0.00    -0.01   0.02   0.04
     7   7    -0.02   0.02   0.01     0.00   0.00   0.00     0.02   0.04  -0.02
     8   1    -0.51   0.36   0.64    -0.06  -0.01  -0.01     0.50   0.05   0.21
     9   1     0.08   0.00  -0.05     0.03  -0.01  -0.01     0.19  -0.06   0.15
    10   1     0.05  -0.07  -0.02     0.01  -0.01   0.00    -0.29   0.04  -0.11
    11   8     0.04   0.03   0.04     0.00   0.00   0.00     0.05   0.03   0.06
    12   1    -0.05  -0.08  -0.11     0.00   0.00   0.01    -0.05  -0.08  -0.11
    13   8    -0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.04  -0.04  -0.10     0.01  -0.02  -0.01
    17   6     0.00   0.00   0.00     0.06  -0.11  -0.08     0.01   0.07  -0.07
    18   6     0.00   0.00   0.00    -0.02   0.03   0.03    -0.01  -0.02   0.00
    19   1     0.00   0.00   0.00     0.09   0.07  -0.07     0.04  -0.06   0.04
    20   1     0.00   0.00   0.00     0.06   0.00  -0.16    -0.01  -0.01   0.01
    21   1     0.00   0.00   0.00    -0.05  -0.08  -0.01     0.03   0.00   0.04
    22   7     0.00   0.00   0.00     0.02   0.05   0.02     0.03  -0.02   0.03
    23   1     0.00  -0.02  -0.01    -0.24   0.37   0.60    -0.22  -0.15   0.35
    24   1    -0.01   0.00   0.00     0.17  -0.09  -0.11    -0.40  -0.08   0.17
    25   1     0.00   0.00   0.00    -0.34  -0.10   0.16     0.17   0.07  -0.20
    26   8     0.00   0.00   0.00    -0.02   0.04   0.05     0.00   0.01   0.01
    27   1     0.01   0.00   0.00    -0.32   0.01   0.17    -0.06   0.01   0.02
    28   8     0.00   0.00   0.00    -0.01   0.00   0.01    -0.01   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.02
    33   1     0.00   0.00   0.00     0.00   0.01  -0.01    -0.01  -0.02   0.01
    34   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.01   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1445.6900              1471.9816              1481.8085
 Red. masses --      1.5147                 1.2507                 1.2888
 Frc consts  --      1.8652                 1.5967                 1.6674
 IR Inten    --    103.1684                 6.9865                40.6885
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.05  -0.09     0.00   0.00   0.00     0.03   0.02   0.06
     2   6    -0.05  -0.01   0.04     0.00   0.00   0.00    -0.03  -0.04  -0.04
     3   6     0.02  -0.01  -0.01     0.00   0.00   0.00    -0.09   0.01   0.08
     4   1     0.00  -0.01  -0.02     0.00   0.00   0.00     0.46   0.23  -0.16
     5   1    -0.04   0.02   0.04     0.00   0.00   0.00     0.34  -0.24  -0.32
     6   1    -0.02   0.02   0.04     0.00   0.00   0.00     0.26  -0.10  -0.40
     7   7     0.01   0.03  -0.02     0.00   0.00   0.00     0.01   0.02   0.00
     8   1     0.36   0.02   0.13     0.00   0.00   0.00     0.21   0.11   0.25
     9   1     0.22  -0.07   0.12     0.00   0.00   0.00     0.11  -0.03   0.06
    10   1    -0.24   0.02  -0.10     0.00   0.00   0.00    -0.12   0.00  -0.05
    11   8     0.04   0.02   0.05     0.00   0.00   0.00    -0.02  -0.01  -0.02
    12   1    -0.04  -0.06  -0.09     0.00   0.00   0.00     0.03   0.03   0.07
    13   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01   0.01   0.00     0.02  -0.03  -0.03     0.00   0.00   0.00
    17   6     0.00  -0.09   0.08    -0.01   0.03   0.01     0.00   0.00   0.00
    18   6     0.01   0.02   0.01     0.00  -0.12   0.06     0.00   0.00   0.00
    19   1    -0.04   0.07  -0.05     0.01   0.30  -0.47     0.00   0.00   0.00
    20   1     0.02   0.02  -0.02     0.19   0.48  -0.18     0.00   0.00   0.00
    21   1    -0.04   0.00  -0.04    -0.12   0.57  -0.10     0.00   0.00   0.00
    22   7    -0.04   0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.25   0.18  -0.37     0.03  -0.07  -0.07     0.01   0.00  -0.01
    24   1     0.47   0.08  -0.21    -0.02  -0.01   0.01     0.02   0.00  -0.01
    25   1    -0.25  -0.09   0.25     0.02   0.01  -0.03    -0.02  -0.01   0.01
    26   8     0.00  -0.01   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    27   1     0.05  -0.01  -0.02    -0.08   0.00   0.04     0.00   0.00   0.00
    28   8     0.01   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00  -0.02   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    32   1    -0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.01   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1505.1989              1529.6708              1549.0282
 Red. masses --      1.7193                 1.5687                 1.0414
 Frc consts  --      2.2950                 2.1626                 1.4723
 IR Inten    --    100.6737                54.3316                15.3380
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.07  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.07   0.06   0.07     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.09  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.18   0.05  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.56  -0.03   0.13     0.01   0.00   0.00     0.00   0.00   0.00
     6   1     0.21   0.37  -0.28     0.00   0.01   0.00     0.00   0.00   0.00
     7   7    -0.01  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.34  -0.16  -0.34     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.15   0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.12   0.03   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.06   0.03   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00  -0.04  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.09  -0.11  -0.13     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.02   0.04   0.05    -0.03  -0.01   0.01
    18   6     0.00   0.00   0.00     0.01  -0.01  -0.07    -0.05   0.01  -0.01
    19   1     0.00   0.00   0.00    -0.17   0.10  -0.13     0.66  -0.03  -0.16
    20   1     0.00   0.00   0.00    -0.30   0.13   0.59    -0.09  -0.48  -0.01
    21   1     0.00   0.00   0.00     0.42  -0.09   0.37     0.22   0.43   0.23
    22   7     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    23   1    -0.01   0.00   0.02     0.08  -0.09  -0.17     0.01   0.06  -0.05
    24   1    -0.02   0.00   0.01     0.01   0.05   0.01     0.01  -0.02  -0.02
    25   1     0.02   0.01  -0.01     0.02   0.00   0.03    -0.02   0.00  -0.02
    26   8     0.00   0.00   0.00    -0.04   0.04   0.05     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.24   0.02   0.13     0.01   0.00  -0.01
    28   8     0.00   0.00   0.00     0.00   0.02   0.01     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1553.6590              1554.1923              1564.1144
 Red. masses --      1.1791                 1.0435                 1.6570
 Frc consts  --      1.6769                 1.4851                 2.3884
 IR Inten    --     63.2960                31.2698               128.4882
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.03   0.06     0.01   0.00   0.00     0.00   0.00   0.00
     2   6    -0.02  -0.06  -0.06    -0.02   0.01  -0.02     0.00   0.00   0.00
     3   6    -0.01  -0.03  -0.02    -0.03   0.02  -0.03     0.00   0.00   0.00
     4   1    -0.43  -0.11   0.07     0.29  -0.42   0.46    -0.01  -0.01   0.00
     5   1     0.44   0.13   0.35    -0.09   0.26   0.43     0.01   0.01   0.01
     6   1     0.11   0.59  -0.03     0.21  -0.27  -0.37     0.00   0.02   0.00
     7   7     0.00   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.10   0.09   0.22     0.07   0.02  -0.01     0.01   0.00   0.01
     9   1     0.11  -0.02   0.03    -0.01   0.00   0.00     0.01   0.00   0.00
    10   1    -0.06  -0.03  -0.04     0.00   0.01   0.00    -0.01   0.00   0.00
    11   8    -0.02  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.02   0.01     0.02   0.01   0.04     0.00   0.00   0.00
    13   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.10   0.13
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.08  -0.09
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.03  -0.01
    19   1     0.01  -0.01   0.01     0.00   0.00   0.00    -0.16   0.29  -0.37
    20   1     0.01  -0.01  -0.02     0.00   0.00   0.00    -0.20   0.25   0.46
    21   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.33   0.00   0.33
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    23   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.11   0.19   0.23
    24   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00  -0.07  -0.03
    25   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.09  -0.01  -0.02
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.03  -0.05
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.21  -0.02  -0.11
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    34   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1660.3468              1668.6450              1734.0612
 Red. masses --      1.0779                 1.0825                 1.1012
 Frc consts  --      1.7508                 1.7759                 1.9510
 IR Inten    --    111.4266               132.9695                80.3726
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.01   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.02
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01  -0.06
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.01
     9   1     0.00   0.00   0.00    -0.03   0.02  -0.01     0.09  -0.24   0.69
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.31   0.47   0.33
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.02
    13   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    24   1     0.05   0.00  -0.02    -0.01   0.01   0.01     0.07  -0.10  -0.07
    25   1     0.00   0.01  -0.03     0.03   0.01   0.00     0.00   0.03  -0.13
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.07   0.02     0.00   0.00   0.00
    30   8    -0.02   0.07   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.07  -0.66   0.24    -0.01  -0.02   0.01
    32   1     0.54  -0.50   0.02     0.00   0.00   0.00     0.00   0.01   0.00
    33   1    -0.29  -0.58  -0.17     0.00   0.00   0.00     0.00   0.01   0.00
    34   1     0.00   0.00   0.00    -0.02  -0.41  -0.57     0.01   0.00  -0.01
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1748.1506              1790.9111              1820.0601
 Red. masses --      1.1248                 7.0027                 8.1453
 Frc consts  --      2.0253                13.2332                15.8975
 IR Inten    --    156.5150              1035.6292               414.8693
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.15  -0.09  -0.02     0.54  -0.32  -0.08
     2   6     0.00   0.00   0.00    -0.01   0.01   0.01    -0.03   0.05   0.05
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01   0.01  -0.01     0.01   0.03  -0.02
     5   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.02  -0.01  -0.02
     6   1     0.00   0.00   0.00     0.00   0.00   0.01    -0.01   0.01   0.02
     7   7    -0.01   0.00  -0.01     0.00   0.00   0.00     0.01  -0.01   0.01
     8   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.01   0.02   0.03
     9   1     0.02  -0.05   0.15    -0.02   0.03  -0.09    -0.10   0.10  -0.26
    10   1     0.06   0.10   0.07    -0.03  -0.06  -0.04    -0.11  -0.15  -0.11
    11   8     0.00   0.00   0.00    -0.01   0.01   0.01    -0.05   0.03   0.02
    12   1     0.00   0.00   0.00    -0.07  -0.07  -0.11    -0.25  -0.22  -0.36
    13   8     0.00   0.00   0.00    -0.08   0.05   0.02    -0.31   0.19   0.05
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.05  -0.02   0.00     0.49   0.31   0.03    -0.16  -0.10  -0.01
    17   6    -0.01  -0.01  -0.01    -0.03  -0.06  -0.04     0.01   0.02   0.01
    18   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    19   1     0.02   0.01  -0.02    -0.02   0.04  -0.07     0.01  -0.01   0.02
    20   1     0.00  -0.02   0.00     0.01   0.04   0.00     0.00  -0.01   0.00
    21   1     0.00   0.02   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    22   7     0.03  -0.02  -0.06     0.01   0.00  -0.02     0.00   0.00   0.01
    23   1    -0.03   0.05   0.02    -0.03  -0.12  -0.05     0.01   0.04   0.01
    24   1    -0.33   0.52   0.34    -0.18   0.28   0.19     0.05  -0.05  -0.04
    25   1     0.01  -0.16   0.65    -0.07  -0.11   0.40     0.02   0.03  -0.09
    26   8     0.01   0.00   0.00    -0.07  -0.02   0.02     0.02   0.01  -0.01
    27   1    -0.02   0.00   0.01     0.30   0.01  -0.14    -0.10   0.00   0.04
    28   8     0.03   0.02   0.00    -0.28  -0.18  -0.02     0.09   0.06   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01  -0.01   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    32   1     0.02  -0.02   0.02     0.01  -0.02   0.01    -0.01   0.01   0.00
    33   1    -0.02  -0.03   0.00    -0.01  -0.02   0.00     0.00   0.01   0.00
    34   1    -0.01   0.01   0.01    -0.01   0.00   0.01     0.00  -0.01  -0.01
                     79                     80                     81
                      A                      A                      A
 Frequencies --   3148.3019              3150.5833              3166.3044
 Red. masses --      1.0369                 1.0362                 1.0847
 Frc consts  --      6.0554                 6.0599                 6.4072
 IR Inten    --     11.8148                13.2166                 4.6300
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.07   0.04
     3   6    -0.05  -0.01   0.02     0.00   0.00   0.00    -0.01   0.01   0.00
     4   1     0.00  -0.35  -0.32     0.00   0.00   0.00     0.00  -0.04  -0.04
     5   1     0.05   0.55  -0.29     0.00   0.00   0.00     0.00  -0.05   0.02
     6   1     0.48  -0.08   0.38     0.00   0.00   0.00     0.08  -0.01   0.06
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00  -0.05   0.03     0.00   0.00   0.00     0.03   0.86  -0.48
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.01   0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01   0.04  -0.03     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.10  -0.42  -0.33     0.00   0.00   0.00
    20   1    -0.01   0.00   0.00     0.61  -0.07   0.31     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.35   0.02   0.33     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.05   0.00  -0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   3186.1973              3224.7091              3233.0510
 Red. masses --      1.0863                 1.1038                 1.1038
 Frc consts  --      6.4977                 6.7629                 6.7977
 IR Inten    --      6.8644                21.2529                16.9531
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.05   0.03  -0.07     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.01   0.21   0.17     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.06  -0.50   0.25     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.61  -0.10   0.46     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.01  -0.08   0.05     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6    -0.07   0.01  -0.04     0.00   0.00   0.00    -0.01   0.00  -0.01
    18   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.07  -0.03  -0.04
    19   1    -0.02  -0.10  -0.07     0.00   0.00   0.00     0.10   0.51   0.39
    20   1    -0.07   0.01  -0.03     0.00   0.00   0.00     0.61  -0.08   0.30
    21   1    -0.06   0.01   0.06     0.00   0.00   0.00     0.18  -0.01  -0.19
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.87  -0.08   0.44     0.00   0.00   0.00     0.14  -0.02   0.08
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3240.6806              3247.6239              3476.1404
 Red. masses --      1.1042                 1.1043                 1.0628
 Frc consts  --      6.8325                 6.8625                 7.5667
 IR Inten    --      8.5550                10.8141               428.0821
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.01  -0.09  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.01   0.61   0.57     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.05   0.46  -0.25     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.09  -0.03   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.01   0.06  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.04  -0.01
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.05   0.04   0.07     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.10  -0.41  -0.31     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.15  -0.01   0.09     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.60  -0.02  -0.58     0.00   0.00   0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.06
    23   1     0.00   0.00   0.00     0.02   0.00   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.32  -0.39   0.81
    25   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.27   0.05
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.03  -0.02
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3533.4601              3589.1232              3646.0379
 Red. masses --      1.0620                 1.0860                 1.0868
 Frc consts  --      7.8122                 8.2426                 8.5122
 IR Inten    --    321.1293               407.9711               134.8028
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7    -0.02  -0.05  -0.04     0.00   0.00  -0.01     0.02   0.06  -0.05
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
     9   1     0.26   0.86   0.22     0.03   0.08   0.02    -0.09  -0.31  -0.10
    10   1    -0.07  -0.18   0.29    -0.02  -0.04   0.06    -0.22  -0.46   0.79
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.01   0.00     0.03  -0.07   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    24   1     0.02  -0.03   0.06    -0.09   0.10  -0.23     0.00   0.00   0.01
    25   1     0.02  -0.08  -0.02    -0.28   0.89   0.18     0.01  -0.03  -0.01
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.01   0.01     0.00   0.01   0.01     0.00   0.00  -0.01
    32   1     0.00   0.00   0.00     0.02   0.01   0.01     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.01  -0.01     0.00   0.01  -0.01     0.00  -0.01   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3790.1317              3884.9545              3944.2270
 Red. masses --      1.0571                 1.0655                 1.0669
 Frc consts  --      8.9473                 9.4751                 9.7788
 IR Inten    --    547.0390               254.8537               239.5993
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.03   0.01
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.83  -0.53  -0.16
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.02  -0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00    -0.01  -0.05  -0.04     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.18   0.78   0.59     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.03  -0.05  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    32   1     0.65   0.67   0.26     0.00   0.00   0.00     0.00   0.00   0.00
    33   1    -0.21   0.08  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3948.7955              4028.6168              4048.1725
 Red. masses --      1.0451                 1.0721                 1.0831
 Frc consts  --      9.6015                10.2518                10.4574
 IR Inten    --     58.6815               181.6106               183.2416
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.01  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    25   1     0.01  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   8     0.00  -0.05  -0.02     0.00   0.00   0.00     0.01  -0.02   0.07
    30   8     0.00   0.00   0.00     0.06  -0.02   0.01     0.00   0.00   0.00
    31   1     0.05   0.21   0.68     0.00   0.00   0.00    -0.04  -0.24  -0.65
    32   1     0.00   0.00   0.00    -0.12  -0.16  -0.06     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.87   0.43  -0.09     0.00   0.00   0.00
    34   1    -0.08   0.54  -0.43     0.00   0.00   0.00    -0.08   0.58  -0.42

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number 29 and mass  62.92960
 Atom    15 has atomic number 17 and mass  34.96885
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  8 and mass  15.99491
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  8 and mass  15.99491
 Atom    29 has atomic number  8 and mass  15.99491
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number  1 and mass   1.00783
 Molecular mass:   312.01494 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3995.184456847.942696893.03433
           X            0.99995   0.00277  -0.00970
           Y            0.00427   0.75491   0.65581
           Z            0.00914  -0.65582   0.75486
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02168     0.01265     0.01257
 Rotational constants (GHZ):           0.45173     0.26355     0.26182
 Zero-point vibrational energy     743233.5 (Joules/Mol)
                                  177.63706 (Kcal/Mol)
 Warning -- explicit consideration of  38 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     32.96    46.18    62.19    73.70    84.09
          (Kelvin)             96.40   118.87   135.66   157.90   177.23
                              194.13   222.07   235.90   243.98   269.51
                              277.52   289.87   308.88   328.48   349.39
                              364.27   366.24   370.38   393.81   407.93
                              427.55   444.44   460.81   482.66   568.00
                              588.76   682.85   754.90   789.23   808.39
                              819.77   836.29   887.66   935.95  1019.80
                             1032.80  1122.20  1134.28  1148.75  1236.94
                             1246.34  1401.90  1415.79  1562.03  1576.87
                             1601.63  1612.08  1708.17  1721.16  1789.53
                             1815.26  1818.65  1833.77  1906.50  1939.19
                             1973.47  2007.64  2075.31  2080.02  2117.85
                             2131.99  2165.64  2200.85  2228.70  2235.37
                             2236.13  2250.41  2388.87  2400.81  2494.92
                             2515.20  2576.72  2618.66  4529.70  4532.98
                             4555.60  4584.22  4639.63  4651.63  4662.61
                             4672.60  5001.38  5083.85  5163.94  5245.83
                             5453.15  5589.58  5674.86  5681.43  5796.27
                             5824.41
 
 Zero-point correction=                           0.283083 (Hartree/Particle)
 Thermal correction to Energy=                    0.306654
 Thermal correction to Enthalpy=                  0.307598
 Thermal correction to Gibbs Free Energy=         0.228146
 Sum of electronic and zero-point Energies=          -2900.125747
 Sum of electronic and thermal Energies=             -2900.102175
 Sum of electronic and thermal Enthalpies=           -2900.101231
 Sum of electronic and thermal Free Energies=        -2900.180683
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  192.428             80.320            167.221
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.110
 Rotational               0.889              2.981             33.600
 Vibrational            190.651             74.359             89.134
 Vibration     1          0.593              1.985              6.365
 Vibration     2          0.594              1.983              5.695
 Vibration     3          0.595              1.980              5.105
 Vibration     4          0.595              1.977              4.770
 Vibration     5          0.596              1.974              4.509
 Vibration     6          0.598              1.970              4.240
 Vibration     7          0.600              1.961              3.828
 Vibration     8          0.603              1.953              3.569
 Vibration     9          0.606              1.941              3.273
 Vibration    10          0.610              1.930              3.050
 Vibration    11          0.613              1.918              2.875
 Vibration    12          0.620              1.898              2.618
 Vibration    13          0.623              1.887              2.504
 Vibration    14          0.625              1.880              2.440
 Vibration    15          0.632              1.857              2.254
 Vibration    16          0.635              1.850              2.200
 Vibration    17          0.638              1.838              2.120
 Vibration    18          0.645              1.819              2.003
 Vibration    19          0.651              1.798              1.892
 Vibration    20          0.659              1.775              1.782
 Vibration    21          0.664              1.757              1.708
 Vibration    22          0.665              1.755              1.699
 Vibration    23          0.667              1.750              1.679
 Vibration    24          0.676              1.722              1.573
 Vibration    25          0.682              1.704              1.512
 Vibration    26          0.691              1.679              1.433
 Vibration    27          0.698              1.657              1.368
 Vibration    28          0.706              1.635              1.309
 Vibration    29          0.717              1.605              1.234
 Vibration    30          0.762              1.481              0.982
 Vibration    31          0.774              1.450              0.929
 Vibration    32          0.831              1.306              0.725
 Vibration    33          0.880              1.195              0.599
 Vibration    34          0.904              1.143              0.547
 Vibration    35          0.918              1.114              0.520
 Vibration    36          0.926              1.097              0.505
 Vibration    37          0.938              1.072              0.483
 Vibration    38          0.977              0.996              0.421
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.114895-104       -104.939701       -241.632591
 Total V=0       0.185786D+26         25.269013         58.184052
 Vib (Bot)       0.539450-120       -120.268049       -276.927417
 Vib (Bot)    1  0.904222D+01          0.956275          2.201905
 Vib (Bot)    2  0.644969D+01          0.809539          1.864032
 Vib (Bot)    3  0.478523D+01          0.679903          1.565535
 Vib (Bot)    4  0.403511D+01          0.605855          1.395033
 Vib (Bot)    5  0.353379D+01          0.548241          1.262372
 Vib (Bot)    6  0.307949D+01          0.488479          1.124764
 Vib (Bot)    7  0.249172D+01          0.396499          0.912973
 Vib (Bot)    8  0.217896D+01          0.338249          0.778846
 Vib (Bot)    9  0.186629D+01          0.270980          0.623954
 Vib (Bot)   10  0.165773D+01          0.219513          0.505448
 Vib (Bot)   11  0.150904D+01          0.178701          0.411475
 Vib (Bot)   12  0.131206D+01          0.117953          0.271598
 Vib (Bot)   13  0.123150D+01          0.090434          0.208232
 Vib (Bot)   14  0.118860D+01          0.075035          0.172776
 Vib (Bot)   15  0.106948D+01          0.029172          0.067170
 Vib (Bot)   16  0.103651D+01          0.015576          0.035864
 Vib (Bot)   17  0.989150D+00         -0.004738         -0.010909
 Vib (Bot)   18  0.923404D+00         -0.034608         -0.079688
 Vib (Bot)   19  0.863327D+00         -0.063825         -0.146962
 Vib (Bot)   20  0.806396D+00         -0.093452         -0.215180
 Vib (Bot)   21  0.769712D+00         -0.113672         -0.261739
 Vib (Bot)   22  0.765067D+00         -0.116301         -0.267792
 Vib (Bot)   23  0.755471D+00         -0.121782         -0.280414
 Vib (Bot)   24  0.704739D+00         -0.151972         -0.349928
 Vib (Bot)   25  0.676843D+00         -0.169512         -0.390316
 Vib (Bot)   26  0.640999D+00         -0.193143         -0.444728
 Vib (Bot)   27  0.612540D+00         -0.212866         -0.490141
 Vib (Bot)   28  0.586833D+00         -0.231485         -0.533015
 Vib (Bot)   29  0.555090D+00         -0.255637         -0.588625
 Vib (Bot)   30  0.453198D+00         -0.343712         -0.791427
 Vib (Bot)   31  0.432610D+00         -0.363903         -0.837919
 Vib (Bot)   32  0.354019D+00         -0.450974         -1.038405
 Vib (Bot)   33  0.306319D+00         -0.513826         -1.183128
 Vib (Bot)   34  0.286492D+00         -0.542888         -1.250045
 Vib (Bot)   35  0.276120D+00         -0.558903         -1.286921
 Vib (Bot)   36  0.270178D+00         -0.568350         -1.308674
 Vib (Bot)   37  0.261834D+00         -0.581973         -1.340043
 Vib (Bot)   38  0.237796D+00         -0.623796         -1.436343
 Vib (V=0)       0.872297D+10          9.940664         22.889226
 Vib (V=0)    1  0.955603D+01          0.980278          2.257173
 Vib (V=0)    2  0.696904D+01          0.843173          1.941477
 Vib (V=0)    3  0.531128D+01          0.725199          1.669833
 Vib (V=0)    4  0.456597D+01          0.659533          1.518630
 Vib (V=0)    5  0.406899D+01          0.609487          1.403395
 Vib (V=0)    6  0.361982D+01          0.558687          1.286424
 Vib (V=0)    7  0.304139D+01          0.483072          1.112314
 Vib (V=0)    8  0.273559D+01          0.437051          1.006346
 Vib (V=0)    9  0.243211D+01          0.385983          0.888759
 Vib (V=0)   10  0.223149D+01          0.348595          0.802670
 Vib (V=0)   11  0.208972D+01          0.320088          0.737030
 Vib (V=0)   12  0.190410D+01          0.279690          0.644010
 Vib (V=0)   13  0.182913D+01          0.262245          0.603841
 Vib (V=0)   14  0.178948D+01          0.252728          0.581927
 Vib (V=0)   15  0.168059D+01          0.225461          0.519142
 Vib (V=0)   16  0.165081D+01          0.217697          0.501266
 Vib (V=0)   17  0.160834D+01          0.206378          0.475203
 Vib (V=0)   18  0.155008D+01          0.190355          0.438309
 Vib (V=0)   19  0.149766D+01          0.175414          0.403907
 Vib (V=0)   20  0.144883D+01          0.161017          0.370755
 Vib (V=0)   21  0.141785D+01          0.151632          0.349145
 Vib (V=0)   22  0.141396D+01          0.150438          0.346396
 Vib (V=0)   23  0.140594D+01          0.147968          0.340710
 Vib (V=0)   24  0.136409D+01          0.134844          0.310490
 Vib (V=0)   25  0.134150D+01          0.127589          0.293786
 Vib (V=0)   26  0.131294D+01          0.118246          0.272273
 Vib (V=0)   27  0.129070D+01          0.110825          0.255184
 Vib (V=0)   28  0.127096D+01          0.104130          0.239769
 Vib (V=0)   29  0.124708D+01          0.095893          0.220803
 Vib (V=0)   30  0.117482D+01          0.069973          0.161119
 Vib (V=0)   31  0.116117D+01          0.064897          0.149432
 Vib (V=0)   32  0.111264D+01          0.046355          0.106737
 Vib (V=0)   33  0.108637D+01          0.035978          0.082843
 Vib (V=0)   34  0.107626D+01          0.031918          0.073494
 Vib (V=0)   35  0.107118D+01          0.029861          0.068757
 Vib (V=0)   36  0.106833D+01          0.028704          0.066094
 Vib (V=0)   37  0.106441D+01          0.027108          0.062419
 Vib (V=0)   38  0.105367D+01          0.022703          0.052276
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.216630D+09          8.335718         19.193701
 Rotational      0.491587D+07          6.691600         15.407979
 
                                                     Alanine_RR_Cis_Neu_CuCl_H2O
                                                             IR Spectrum
 
     44 33 3  3   3 3 33   33333333                    111111111111111111111111111111                                                
     00 99 8  7   6 5 54   22221111                    8777665555554444333322221111009988777776655555443333222222222211111111        
     42 44 8  9   4 8 37   44328654                    294366655430874497427664982198876698810518764270932098755542109876532198655432
     89 94 5  0   6 9 36   81356618                    018490444905226252855424670366446088089171029559550974475338513704453043781323
 
     XX XX X  X   X X XX   XXXXXXXX                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX  X X  X   X X XX                               XXXXXXX    X  XX    XXXX X X            XXXX     X   X    XXX                 
     XX  X X  X   X X XX                               XXX X          X      XX X              XX       X   X                        
     XX  X X  X     X XX                               XX             X       X X                           X                        
         X X  X     X XX                               XX                       X                           X                        
              X     X XX                               XX                                                   X                        
              X     X  X                               XX                                                   X                        
              X     X  X                               XX                                                   X                        
              X                                         X                                                                            
              X                                         X                                                                            
              X                                         X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
                                                        X                                                                            
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000003130   -0.000005708   -0.000014610
      2        6          -0.000005485    0.000015124   -0.000014102
      3        6          -0.000000987    0.000013510   -0.000016177
      4        1          -0.000002272    0.000011946   -0.000015216
      5        1          -0.000001446    0.000013177   -0.000009109
      6        1           0.000002758    0.000017717   -0.000020661
      7        7          -0.000000502    0.000009600   -0.000009434
      8        1          -0.000001342    0.000007927   -0.000007399
      9        1          -0.000001572    0.000006542   -0.000012162
     10        1          -0.000008339    0.000006372   -0.000005827
     11        8           0.000002565   -0.000002872   -0.000005858
     12        1           0.000009074   -0.000010660    0.000001217
     13        8           0.000001334   -0.000005887   -0.000001182
     14       29           0.000005674    0.000015066    0.000010265
     15       17          -0.000011325   -0.000001286    0.000005971
     16        6           0.000008898   -0.000004534    0.000012637
     17        6           0.000003511   -0.000010057    0.000006482
     18        6           0.000006184   -0.000009458    0.000003889
     19        1           0.000007219   -0.000011479    0.000003502
     20        1           0.000012996   -0.000015920   -0.000001162
     21        1           0.000010988   -0.000012982    0.000007649
     22        7          -0.000006445    0.000003035   -0.000004219
     23        1           0.000000320   -0.000010051    0.000012736
     24        1          -0.000002118   -0.000000708    0.000004146
     25        1          -0.000001255    0.000000822    0.000004196
     26        8           0.000005016   -0.000012542    0.000016195
     27        1           0.000004035   -0.000016005    0.000014591
     28        8          -0.000005306   -0.000008509    0.000014141
     29        8           0.000000785    0.000003607   -0.000004733
     30        8          -0.000014066    0.000003231    0.000013542
     31        1          -0.000001791    0.000004917   -0.000009959
     32        1          -0.000013138    0.000002286    0.000011753
     33        1          -0.000014111    0.000000820    0.000015023
     34        1           0.000007014    0.000002959   -0.000006126
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000020661 RMS     0.000009139
 Red2BG is reusing G-inverse.
 Leave Link  716 at Tue Jun  8 09:10:41 2021, MaxMem=  4294967296 cpu:        10.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
 1\1\GINC-COMP-BC-0171\Freq\UBHandHLYP\6-31++G(d,p)\C6H18Cl1Cu1N2O6(1+,
 2)\ACF6\08-Jun-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Alanine_RR_Cis_N
 eu_CuCl_H2O\\1,2\C,-2.5866914103,-0.2813331772,-1.1606646025\C,-2.7483
 827088,0.7815300467,-0.0898609984\C,-4.0652934108,0.6913945259,0.67318
 16079\H,-4.0871323025,1.4721758738,1.4250740605\H,-4.1688203737,-0.271
 3709666,1.164587954\H,-4.9250670522,0.8464165798,0.0288633602\N,-1.574
 6831229,0.712874078,0.7896444195\H,-2.7081867675,1.7283782182,-0.62580
 92116\H,-1.2810003217,1.6443868197,1.0685865679\H,-1.8006549883,0.2058
 243196,1.6352113089\O,-3.5739558449,-0.5394909729,-1.9724079696\H,-4.3
 644516298,-0.0246413857,-1.7973262874\O,-1.5368600333,-0.8820570203,-1
 .311833053\Cu,-0.0412699421,-0.3206672399,-0.0535669709\Cl,-0.09028517
 49,-2.2798949127,1.4526060845\C,2.4086289212,-0.3356792146,-1.31664046
 99\C,2.6008020672,0.847068401,-0.4033177822\C,2.5844099754,2.137564087
 ,-1.2201345888\H,2.7697858334,2.9783561465,-0.5605578699\H,1.622122892
 6,2.2777008732,-1.7040680548\H,3.3593295205,2.1183956902,-1.9774795992
 \N,1.5229651669,0.8167079109,0.592695721\H,3.5703280096,0.7383432886,0
 .0739802427\H,1.8599750697,0.3907360846,1.4549124412\H,1.2138936711,1.
 7545876079,0.8235525117\O,3.4257074677,-0.611458178,-2.0782436462\H,3.
 23292108,-1.3576919486,-2.656660277\O,1.3653097167,-0.9720915703,-1.35
 44663369\O,-0.1121161991,3.2165690562,1.402751124\O,2.2885743721,-0.77
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 THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS.

                         -- HAVELOCK ELLIS
 Job cpu time:      11 days  0 hours 27 minutes 58.5 seconds.
 File lengths (MBytes):  RWF=   1801 Int=      0 D2E=      0 Chk=     38 Scr=      2
 Normal termination of Gaussian 09 at Tue Jun  8 09:10:42 2021.
